N-[4-(3-methylphenyl)phenyl]-1-[2-(pyridin-4-ylsulfanyl)acetyl]piperidine-4-carboxamide

• ChemBase ID: 714253
• Molecular Formular: C26H27N3O2S
• Molecular Mass: 445.57648
• Monoisotopic Mass: 445.18239812
• SMILES: N1(C(=O)CSc2ccncc2)CCC(C(=O)Nc2ccc(c3cc(ccc3)C)cc2)CC1
• Canonical SMILES: Cc1cccc(c1)c1ccc(cc1)NC(=O)C1CCN(CC1)C(=O)CSc1ccncc1
• InChI: InChI=1S/C26H27N3O2S/c1-19-3-2-4-22(17-19)20-5-7-23(8-6-20)28-26(31)21-11-15-29(16-12-21)25(30)18-32-24-9-13-27-14-10-24/h2-10,13-14,17,21H,11-12,15-16,18H2,1H3,(H,28,31)
• InChIKey: UQAQVOSYRVCXOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(3-methylphenyl)phenyl]-1-[2-(pyridin-4-ylsulfanyl)acetyl]piperidine-4-carboxamide
• IUPAC Traditional name: N-[4-(3-methylphenyl)phenyl]-1-[2-(pyridin-4-ylsulfanyl)acetyl]piperidine-4-carboxamide
• Synonyms: N-(3'-methyl-4-biphenylyl)-1-[(4-pyridinylthio)acetyl]-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.993857
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.7569704
• LogD (pH = 7.4): 3.8574197
• Log P: 3.8589087
• Molar Refractivity: 131.3444 cm^3
• Polarizability: 51.212097 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.51
• LOG S: -6.34
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 6