1-cyclopentanecarbonyl-N-{[4-(methylsulfanyl)phenyl]methyl}piperidine-4-carboxamide

• ChemBase编号: 843568
• 分子式: C20H28N2O2S
• 平均质量: 360.51352
• 单一同位素质量: 360.18714915
• SMILES: N1(C(=O)C2CCCC2)CCC(C(=O)NCc2ccc(SC)cc2)CC1
• Canonical SMILES: CSc1ccc(cc1)CNC(=O)C1CCN(CC1)C(=O)C1CCCC1
• InChI: InChI=1S/C20H28N2O2S/c1-25-18-8-6-15(7-9-18)14-21-19(23)16-10-12-22(13-11-16)20(24)17-4-2-3-5-17/h6-9,16-17H,2-5,10-14H2,1H3,(H,21,23)
• InChIKey: OERRKQDTHJDBMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentanecarbonyl-N-{[4-(methylsulfanyl)phenyl]methyl}piperidine-4-carboxamide
• IUPAC传统名: 1-cyclopentanecarbonyl-N-{[4-(methylsulfanyl)phenyl]methyl}piperidine-4-carboxamide
• 别名: 1-(cyclopentylcarbonyl)-N-[4-(methylthio)benzyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.607515
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.928531
• LogD (pH = 7.4): 2.9285316
• Log P: 2.9285316
• 摩尔折射率: 103.3328 cm^3
• 极化性: 40.107185 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.72
• LOG S: -4.15
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5