N-[1-(2-phenylethyl)piperidin-3-yl]-2-(phenylsulfanyl)acetamide

• ChemBase ID: 478253
• Molecular Formular: C21H26N2OS
• Molecular Mass: 354.50894
• Monoisotopic Mass: 354.17658446
• SMILES: N1(CC(NC(=O)CSc2ccccc2)CCC1)CCc1ccccc1
• Canonical SMILES: O=C(NC1CCCN(C1)CCc1ccccc1)CSc1ccccc1
• InChI: InChI=1S/C21H26N2OS/c24-21(17-25-20-11-5-2-6-12-20)22-19-10-7-14-23(16-19)15-13-18-8-3-1-4-9-18/h1-6,8-9,11-12,19H,7,10,13-17H2,(H,22,24)
• InChIKey: YBZQIVNKLSNIGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(2-phenylethyl)piperidin-3-yl]-2-(phenylsulfanyl)acetamide
• IUPAC Traditional name: N-[1-(2-phenylethyl)piperidin-3-yl]-2-(phenylsulfanyl)acetamide
• Synonyms: N-[1-(2-phenylethyl)-3-piperidinyl]-2-(phenylthio)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.647812
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1235571
• LogD (pH = 7.4): 2.8954947
• Log P: 3.6821892
• Molar Refractivity: 106.3659 cm^3
• Polarizability: 41.50127 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.41
• LOG S: -4.18
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 7