N-[2-(methylsulfanyl)phenyl]-3-(2-phenylacetyl)piperidine-1-carboxamide

• ChemBase ID: 387459
• Molecular Formular: C21H24N2O2S
• Molecular Mass: 368.49246
• Monoisotopic Mass: 368.15584902
• SMILES: C(=O)(N1CC(C(=O)Cc2ccccc2)CCC1)Nc1c(SC)cccc1
• Canonical SMILES: CSc1ccccc1NC(=O)N1CCCC(C1)C(=O)Cc1ccccc1
• InChI: InChI=1S/C21H24N2O2S/c1-26-20-12-6-5-11-18(20)22-21(25)23-13-7-10-17(15-23)19(24)14-16-8-3-2-4-9-16/h2-6,8-9,11-12,17H,7,10,13-15H2,1H3,(H,22,25)
• InChIKey: XKXMOEYVAXQKSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(methylsulfanyl)phenyl]-3-(2-phenylacetyl)piperidine-1-carboxamide
• IUPAC Traditional name: N-[2-(methylsulfanyl)phenyl]-3-(2-phenylacetyl)piperidine-1-carboxamide
• Synonyms: N-[2-(methylthio)phenyl]-3-(phenylacetyl)-1-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.456402
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.3459635
• LogD (pH = 7.4): 4.3459597
• Log P: 4.3459635
• Molar Refractivity: 108.6509 cm^3
• Polarizability: 41.21909 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.99
• LOG S: -4.44
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 5