N-{[4-(methylsulfanyl)phenyl]methyl}-6-oxo-1-(3-phenylpropyl)piperidine-3-carboxamide

• ChemBase ID: 402423
• Molecular Formular: C23H28N2O2S
• Molecular Mass: 396.54562
• Monoisotopic Mass: 396.18714915
• SMILES: N1(C(=O)CCC(C(=O)NCc2ccc(SC)cc2)C1)CCCc1ccccc1
• Canonical SMILES: CSc1ccc(cc1)CNC(=O)C1CCC(=O)N(C1)CCCc1ccccc1
• InChI: InChI=1S/C23H28N2O2S/c1-28-21-12-9-19(10-13-21)16-24-23(27)20-11-14-22(26)25(17-20)15-5-8-18-6-3-2-4-7-18/h2-4,6-7,9-10,12-13,20H,5,8,11,14-17H2,1H3,(H,24,27)
• InChIKey: NEEVQRXSTMZQLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[4-(methylsulfanyl)phenyl]methyl}-6-oxo-1-(3-phenylpropyl)piperidine-3-carboxamide
• IUPAC Traditional name: N-{[4-(methylsulfanyl)phenyl]methyl}-6-oxo-1-(3-phenylpropyl)piperidine-3-carboxamide
• Synonyms: N-[4-(methylthio)benzyl]-6-oxo-1-(3-phenylpropyl)-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.485862
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.694414
• LogD (pH = 7.4): 3.6944141
• Log P: 3.6944141
• Molar Refractivity: 115.9005 cm^3
• Polarizability: 44.91237 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.75
• LOG S: -4.96
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 7