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

• ChemBase编号: 507857
• 分子式: C16H21ClN2O2S
• 平均质量: 340.86814
• 单一同位素质量: 340.1012266
• SMILES: N1(C(=O)CCC(C(=O)NCCSc2ccc(Cl)cc2)C1)CC
• Canonical SMILES: CCN1CC(CCC1=O)C(=O)NCCSc1ccc(cc1)Cl
• InChI: InChI=1S/C16H21ClN2O2S/c1-2-19-11-12(3-8-15(19)20)16(21)18-9-10-22-14-6-4-13(17)5-7-14/h4-7,12H,2-3,8-11H2,1H3,(H,18,21)
• InChIKey: JXMBYKLGKSVQKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(4-chlorophenyl)sulfanyl]ethyl}-1-ethyl-6-oxopiperidine-3-carboxamide
• IUPAC传统名: N-{2-[(4-chlorophenyl)sulfanyl]ethyl}-1-ethyl-6-oxopiperidine-3-carboxamide
• 别名: N-{2-[(4-chlorophenyl)thio]ethyl}-1-ethyl-6-oxo-3-piperidinecarboxamide

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 2
• 质子供体: 1
• Log P: 2.61
• LOG S: -3.91
• 极化表面积: 49.41 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 14.879839
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.015126
• LogD (pH = 7.4): 2.015126
• Log P: 2.015126
• 摩尔折射率: 91.1649 cm^3
• 极化性: 35.358154 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 6