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

• ChemBase编号: 863648
• 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)NCCSc2ccc(cc2)C)C1)CC
• Canonical SMILES: CCN1CC(CCC1=O)C(=O)NCCSc1ccc(cc1)C
• InChI: InChI=1S/C17H24N2O2S/c1-3-19-12-14(6-9-16(19)20)17(21)18-10-11-22-15-7-4-13(2)5-8-15/h4-5,7-8,14H,3,6,9-12H2,1-2H3,(H,18,21)
• InChIKey: QMCTVWIPAZHISV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.756377
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.9245026
• LogD (pH = 7.4): 1.9245027
• Log P: 1.9245027
• 摩尔折射率: 91.4013 cm^3
• 极化性: 35.23872 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.04
• LOG S: -3.28
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 6