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

• ChemBase ID: 757369
• Molecular Formular: C23H28N2O2S
• Molecular Mass: 396.54562
• Monoisotopic Mass: 396.18714915
• SMILES: N1(C(=O)CCSC)CC(C(=O)Nc2cc(c3cc(ccc3)C)ccc2)CCC1
• Canonical SMILES: CSCCC(=O)N1CCCC(C1)C(=O)Nc1cccc(c1)c1cccc(c1)C
• InChI: InChI=1S/C23H28N2O2S/c1-17-6-3-7-18(14-17)19-8-4-10-21(15-19)24-23(27)20-9-5-12-25(16-20)22(26)11-13-28-2/h3-4,6-8,10,14-15,20H,5,9,11-13,16H2,1-2H3,(H,24,27)
• InChIKey: JYAVVUBGTQEIJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.834167
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.299174
• LogD (pH = 7.4): 4.299174
• Log P: 4.299174
• Molar Refractivity: 118.0231 cm^3
• Polarizability: 46.216732 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.67
• LOG S: -6.25
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 5