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Chemical ID: 7970934

Chemical ID:

7970934

Name [?]:

1-[2-(4-isopropylphenoxy)acetyl]piperidine-4-carboxylic acid

SMILES [?]:

CC(C)c1ccc(cc1)OCC(=O)N2CCC(CC2)C(=O)O

InChi [?]:

InChI=1/C17H23NO4/c1-12(2)13-3-5-15(6-4-13)22-11-16(19)18-9-7-14(8-10-18)17(20)21/h3-6,12,14H,7-11H2,1-2H3,(H,20,21)

InChi Info:

AuxInfo=1/1/N:1,3,5,9,6,8,16,18,15,19,11,2,4,17,7,12,20,14,13,21,22,10/E:(1,2)(3,4)(5,6)(7,8)(9,10)(20,21)/rA:22nCCCCCCCCCOCCONCCCCCCOO/rB:s1;s2;s2;s4;d5;s6;d7;d4s8;s7;s10;s11;d12;s12;s14;s15;s16;s17;s14s18;s17;d20;s20;/rC:-.0187,1.5258,.0104;.0021,-.0041,.002;.7421,-.5109,1.2415;-1.4117,-.5257,.0127;-2.2583,-.2035,1.0573;-3.5547,-.6808,1.0697;-4.0069,-1.4836,.0326;-3.1556,-1.8051,-1.0146;-1.8618,-1.321,-1.0249;-5.2816,-1.9547,.0427;-5.4418,-2.7381,-1.1416;-6.8421,-3.2929,-1.1914;-7.6258,-3.042,-.3004;-7.2236,-4.0677,-2.2261;-6.2838,-4.3854,-3.3098;-6.9278,-4.0077,-4.6475;-8.2859,-4.7026,-4.7695;-9.2053,-4.231,-3.6405;-8.5854,-4.6158,-2.2886;-8.9073,-4.3604,-6.0991;-8.324,-3.6354,-6.8698;-10.1087,-4.861,-6.4271;

Chemical Details

Atom Count

Formula:	C₁₇H₂₃NO₄
All Atoms:	45
Heavy Atoms:	22
Chiral Atoms:	0

ZAP Information [?]

Total:	8.17791
Area:	524.761
Solvation:	-4.94112
Coulombic:	-50.1131

Bond Count [?]

All:	46
Single:	41
Double:	5
Rotors:	6
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	305.369
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	2.57
LogP (Chemaxon):	2.21

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value