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Chemical ID: 5165389

COc1ccc(cc1OC)CCNC(=O)C2CCN(CC2)C(=O)c3ccc(cc3)Cl

Chemical ID:

5165389

Name [?]:

1-(4-chlorobenzoyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]piperidine-4-carboxamide

SMILES [?]:

COc1ccc(cc1OC)CCNC(=O)C2CCN(CC2)C(=O)c3ccc(cc3)Cl

InChi [?]:

InChI=1/C23H27ClN2O4/c1-29-20-8-3-16(15-21(20)30-2)9-12-25-22(27)17-10-13-26(14-11-17)23(28)18-4-6-19(24)7-5-18/h3-8,15,17H,9-14H2,1-2H3,(H,25,27)

InChi Info:

AuxInfo=1/1/N:1,10,5,25,29,26,28,4,11,17,21,12,18,20,7,6,16,24,27,3,8,14,22,30,13,19,15,23,2,9/E:(4,5)(6,7)(10,11)(13,14)/rA:30nCOCCCCCCOCCCNCOCCCNCCCOCCCCCCCl/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;s11;s12;s13;d14;s14;s16;s17;s18;s19;s16s20;s19;d22;s22;s24;d25;s26;d27;d24s28;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₂₇ClN₂O₄
All Atoms:	30
Heavy Atoms:	30
Chiral Atoms:	0

ZAP Information [?]

Total:	10.3323
Area:	686.817
Solvation:	-6.8381
Coulombic:	-52.8257

Bond Count [?]

All:	32
Single:	24
Double:	8
Rotors:	9
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	430.924
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	3.33
LogP (Chemaxon):	2.66

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value