1-[2-(4-chlorophenyl)ethyl]-N-{[4-(methylsulfanyl)phenyl]methyl}-6-oxopiperidine-3-carboxamide

• ChemBase编号: 316633
• 分子式: C22H25ClN2O2S
• 平均质量: 416.9641
• 单一同位素质量: 416.13252673
• SMILES: N1(C(=O)CCC(C(=O)NCc2ccc(SC)cc2)C1)CCc1ccc(Cl)cc1
• Canonical SMILES: CSc1ccc(cc1)CNC(=O)C1CCC(=O)N(C1)CCc1ccc(cc1)Cl
• InChI: InChI=1S/C22H25ClN2O2S/c1-28-20-9-4-17(5-10-20)14-24-22(27)18-6-11-21(26)25(15-18)13-12-16-2-7-19(23)8-3-16/h2-5,7-10,18H,6,11-15H2,1H3,(H,24,27)
• InChIKey: CIXXOGGOXSIFKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-chlorophenyl)ethyl]-N-{[4-(methylsulfanyl)phenyl]methyl}-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-[2-(4-chlorophenyl)ethyl]-N-{[4-(methylsulfanyl)phenyl]methyl}-6-oxopiperidine-3-carboxamide
• 别名: 1-[2-(4-chlorophenyl)ethyl]-N-[4-(methylthio)benzyl]-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.133984
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.85389
• LogD (pH = 7.4): 3.8538902
• Log P: 3.8538902
• 摩尔折射率: 116.1043 cm^3
• 极化性: 44.925762 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: 4.08
• LOG S: -5.33
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 6