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Chemical ID: 5168195

Chemical ID:

5168195

Name [?]:

(3,4-dimethoxyphenyl)-(4-sec-butylpiperazin-1-yl)-methanone

SMILES [?]:

CCC(C)N1CCN(CC1)C(=O)c2ccc(c(c2)OC)OC

InChi [?]:

InChI=1/C17H26N2O3/c1-5-13(2)18-8-10-19(11-9-18)17(20)14-6-7-15(21-3)16(12-14)22-4/h6-7,12-13H,5,8-11H2,1-4H3

InChi Info:

AuxInfo=1/0/N:1,4,22,20,2,14,15,6,10,7,9,18,3,13,16,17,11,5,8,12,21,19/E:(8,9)(10,11)/rA:22cCCCCNCCNCCCOCCCCCCOCOC/rB:s1;s2;s3;s3;s5;s6;s7;s8;s5s9;s8;d11;s11;s13;d14;s15;d16;d13s17;s17;s19;s16;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₇H₂₆N₂O₃
All Atoms:	22
Heavy Atoms:	22
Chiral Atoms:	1

ZAP Information [?]

Total:	7.4793
Area:	511.6
Solvation:	-5.3107
Coulombic:	-35.937

Bond Count [?]

All:	23
Single:	19
Double:	4
Rotors:	6
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	306.4
H-Bond Donors:	0
H-Bond Acceptors:	5
XLogP:	2.02
LogP (Chemaxon):	1.71

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