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

• ChemBase ID: 634407
• Molecular Formular: C23H28N2O3S
• Molecular Mass: 412.54502
• Monoisotopic Mass: 412.18206377
• SMILES: N1(C(=O)CCSC)CC(C(=O)Nc2ccc(c3cc(OC)ccc3)cc2)CCC1
• Canonical SMILES: CSCCC(=O)N1CCCC(C1)C(=O)Nc1ccc(cc1)c1cccc(c1)OC
• InChI: InChI=1S/C23H28N2O3S/c1-28-21-7-3-5-18(15-21)17-8-10-20(11-9-17)24-23(27)19-6-4-13-25(16-19)22(26)12-14-29-2/h3,5,7-11,15,19H,4,6,12-14,16H2,1-2H3,(H,24,27)
• InChIKey: YRZBUFZXKKLAHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.922121
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.628081
• LogD (pH = 7.4): 3.628081
• Log P: 3.628081
• Molar Refractivity: 119.4451 cm^3
• Polarizability: 46.94977 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.12
• LOG S: -5.52
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 5