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Chemical ID: 4259905

Chemical ID:

4259905

Name [?]:

(1-methyl-4-piperidyl) 3-methyl-2-phenyl-pentanoate

SMILES [?]:

CCC(C)C(c1ccccc1)C(=O)OC2CCN(CC2)C

InChi [?]:

InChI=1/C18H27NO2/c1-4-14(2)17(15-8-6-5-7-9-15)18(20)21-16-10-12-19(3)13-11-16/h5-9,14,16-17H,4,10-13H2,1-3H3

InChi Info:

AuxInfo=1/0/N:1,4,21,2,9,8,10,7,11,16,20,17,19,3,6,15,5,12,18,13,14/E:(6,7)(8,9)(10,11)(12,13)/rA:21cCCCCCCCCCCCCOOCCCNCCC/rB:s1;s2;s3;s3;s5;s6;d7;s8;d9;d6s10;s5;d12;s12;s14;s15;s16;s17;s18;s15s19;s18;/rC:;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₂₇NO₂
All Atoms:	21
Heavy Atoms:	21
Chiral Atoms:	2

ZAP Information [?]

Total:	10.4632
Area:	500.9
Solvation:	-2.05926
Coulombic:	-26.4627

Bond Count [?]

All:	22
Single:	18
Double:	4
Rotors:	6
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	289.413
H-Bond Donors:	0
H-Bond Acceptors:	3
XLogP:	4.03
LogP (Chemaxon):	3.37

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value