N-[4-(3-methoxyphenyl)phenyl]-1-[2-(methylsulfanyl)acetyl]piperidine-3-carboxamide

• ChemBase ID: 605555
• Molecular Formular: C22H26N2O3S
• Molecular Mass: 398.51844
• Monoisotopic Mass: 398.1664137
• SMILES: N1(C(=O)CSC)CC(C(=O)Nc2ccc(c3cc(OC)ccc3)cc2)CCC1
• Canonical SMILES: CSCC(=O)N1CCCC(C1)C(=O)Nc1ccc(cc1)c1cccc(c1)OC
• InChI: InChI=1S/C22H26N2O3S/c1-27-20-7-3-5-17(13-20)16-8-10-19(11-9-16)23-22(26)18-6-4-12-24(14-18)21(25)15-28-2/h3,5,7-11,13,18H,4,6,12,14-15H2,1-2H3,(H,23,26)
• InChIKey: FFZPWVKSNIZFHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(3-methoxyphenyl)phenyl]-1-[2-(methylsulfanyl)acetyl]piperidine-3-carboxamide
• IUPAC Traditional name: N-[4-(3-methoxyphenyl)phenyl]-1-[2-(methylsulfanyl)acetyl]piperidine-3-carboxamide
• Synonyms: N-(3'-methoxy-4-biphenylyl)-1-[(methylthio)acetyl]-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.92212
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1835124
• LogD (pH = 7.4): 3.1835124
• Log P: 3.1835124
• Molar Refractivity: 114.8441 cm^3
• Polarizability: 45.108448 Å^3
• Polar Surface Area: 58.64 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: 3.86
• LOG S: -5.03
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 4