N-(1-cycloheptylpiperidin-3-yl)-2-(phenylsulfanyl)acetamide

• ChemBase ID: 526079
• Molecular Formular: C20H30N2OS
• Molecular Mass: 346.53
• Monoisotopic Mass: 346.20788459
• SMILES: N1(CC(NC(=O)CSc2ccccc2)CCC1)C1CCCCCC1
• Canonical SMILES: O=C(NC1CCCN(C1)C1CCCCCC1)CSc1ccccc1
• InChI: InChI=1S/C20H30N2OS/c23-20(16-24-19-12-6-3-7-13-19)21-17-9-8-14-22(15-17)18-10-4-1-2-5-11-18/h3,6-7,12-13,17-18H,1-2,4-5,8-11,14-16H2,(H,21,23)
• InChIKey: YKJSKIVKRQGNCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-cycloheptylpiperidin-3-yl)-2-(phenylsulfanyl)acetamide
• IUPAC Traditional name: N-(1-cycloheptylpiperidin-3-yl)-2-(phenylsulfanyl)acetamide
• Synonyms: N-(1-cycloheptyl-3-piperidinyl)-2-(phenylthio)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.703715
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.64679796
• LogD (pH = 7.4): 2.1682951
• Log P: 3.912894
• Molar Refractivity: 102.6135 cm^3
• Polarizability: 40.44789 Å^3
• Polar Surface Area: 32.34 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: 4.81
• LOG S: -4.06
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 5