N-[2-(methylsulfanyl)ethyl]-6-oxo-1-(2-phenylethyl)piperidine-3-carboxamide

• ChemBase编号: 818838
• 分子式: C17H24N2O2S
• 平均质量: 320.44966
• 单一同位素质量: 320.15584902
• SMILES: N1(C(=O)CCC(C(=O)NCCSC)C1)CCc1ccccc1
• Canonical SMILES: CSCCNC(=O)C1CCC(=O)N(C1)CCc1ccccc1
• InChI: InChI=1S/C17H24N2O2S/c1-22-12-10-18-17(21)15-7-8-16(20)19(13-15)11-9-14-5-3-2-4-6-14/h2-6,15H,7-13H2,1H3,(H,18,21)
• InChIKey: CWGWSNHHMBNIOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(methylsulfanyl)ethyl]-6-oxo-1-(2-phenylethyl)piperidine-3-carboxamide
• IUPAC传统名: N-[2-(methylsulfanyl)ethyl]-6-oxo-1-(2-phenylethyl)piperidine-3-carboxamide
• 别名: N-[2-(methylthio)ethyl]-6-oxo-1-(2-phenylethyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.790642
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.6895242
• LogD (pH = 7.4): 1.6895243
• Log P: 1.6895243
• 摩尔折射率: 91.0539 cm^3
• 极化性: 35.33243 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.94
• LOG S: -3.3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 6