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Chemical ID: 7246922
Chemical ID:
7246922
Name [?]:
1-(4-chlorobenzoyl)-N-(2-thienylmethyl)piperidine-3-carboxamide
SMILES [?]:
c1cc(sc1)CNC(=O)C2CCCN(C2)C(=O)c3ccc(cc3)Cl
InChi [?]:
InChI=1/C18H19ClN2O2S/c19-15-7-5-13(6-8-15)18(23)21-9-1-3-14(12-21)17(22)20-11-16-4-2-10-24-16/h2,4-8,10,14H,1,3,9,11-12H2,(H,20,22)
InChi Info:
AuxInfo=1/1/N:12,1,11,2,19,23,20,22,13,5,6,15,18,10,21,3,8,16,24,7,14,9,17,4/E:(5,6)(7,8)/rA:24cCCCSCCNCOCCCCNCCOCCCCCCCl/rB:s1;d2;s3;d1s4;s3;s6;s7;d8;s8;s10;s11;s12;s13;s10s14;s14;d16;s16;s18;d19;s20;d21;d18s22;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H19ClN2O2S |
All Atoms: | 43 |
Heavy Atoms: | 24 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.8457 |
Area: | 555.615 |
Solvation: | -3.0447 |
Coulombic: | -40.0924 |
Bond Count [?]
All: | 26 |
Single: | 19 |
Double: | 7 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 362.874 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 2.67 |
LogP (Chemaxon): | 2.48 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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