N-[3-(3-chlorophenyl)phenyl]-1-(1,2,3-thiadiazole-4-carbonyl)piperidine-4-carboxamide

• ChemBase ID: 831709
• Molecular Formular: C21H19ClN4O2S
• Molecular Mass: 426.91916
• Monoisotopic Mass: 426.09172455
• SMILES: c1(C(=O)N2CCC(C(=O)Nc3cc(c4cc(Cl)ccc4)ccc3)CC2)nnsc1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)c1csnn1)Nc1cccc(c1)c1cccc(c1)Cl
• InChI: InChI=1S/C21H19ClN4O2S/c22-17-5-1-3-15(11-17)16-4-2-6-18(12-16)23-20(27)14-7-9-26(10-8-14)21(28)19-13-29-25-24-19/h1-6,11-14H,7-10H2,(H,23,27)
• InChIKey: UGMKLBALQPKQHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(3-chlorophenyl)phenyl]-1-(1,2,3-thiadiazole-4-carbonyl)piperidine-4-carboxamide
• IUPAC Traditional name: N-[3-(3-chlorophenyl)phenyl]-1-(1,2,3-thiadiazole-4-carbonyl)piperidine-4-carboxamide
• Synonyms: N-(3'-chloro-3-biphenylyl)-1-(1,2,3-thiadiazol-4-ylcarbonyl)-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.886373
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.0045085
• LogD (pH = 7.4): 4.0045085
• Log P: 4.004509
• Molar Refractivity: 115.456 cm^3
• Polarizability: 44.036865 Å^3
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.24
• LOG S: -6.4
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 4