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Chemical ID: 3995030

Chemical ID:

3995030

Name [?]:

2-[(3,5-dimethyl-1-piperidyl)carbonyl]benzoic acid

SMILES [?]:

CC1CC(CN(C1)C(=O)c2ccccc2C(=O)O)C

InChi [?]:

InChI=1/C15H19NO3/c1-10-7-11(2)9-16(8-10)14(17)12-5-3-4-6-13(12)15(18)19/h3-6,10-11H,7-9H2,1-2H3,(H,18,19)

InChi Info:

AuxInfo=1/1/N:1,19,12,13,11,14,3,7,5,2,4,10,15,8,16,6,9,17,18/E:(1,2)(8,9)(10,11)(18,19)/rA:19cCCCCCNCCOCCCCCCCOOC/rB:s1;s2;s3;s4;s5;s2s6;s6;d8;s8;s10;d11;s12;d13;d10s14;s15;d16;s16;s4;/rC:;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₅H₁₉NO₃
All Atoms:	19
Heavy Atoms:	19
Chiral Atoms:	2

ZAP Information [?]

Total:	8.14453
Area:	441.364
Solvation:	-2.88957
Coulombic:	-45.1843

Bond Count [?]

All:	20
Single:	15
Double:	5
Rotors:	3
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	261.316
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	2.64
LogP (Chemaxon):	2.23

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