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

• ChemBase编号: 534598
• 分子式: C18H26N2O2S
• 平均质量: 334.47624
• 单一同位素质量: 334.17149908
• SMILES: C1(C(=O)N(CCSc2ccc(cc2)C)C)CN(C(=O)CC1)CC
• Canonical SMILES: CCN1CC(CCC1=O)C(=O)N(CCSc1ccc(cc1)C)C
• InChI: InChI=1S/C18H26N2O2S/c1-4-20-13-15(7-10-17(20)21)18(22)19(3)11-12-23-16-8-5-14(2)6-9-16/h5-6,8-9,15H,4,7,10-13H2,1-3H3
• InChIKey: BPSXKRJXUILOSP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.1481786
• LogD (pH = 7.4): 2.1481788
• Log P: 2.1481788
• 摩尔折射率: 96.298 cm^3
• 极化性: 37.079826 Å^3
• 极化表面积: 40.62 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: 0
• Log P: 2.35
• LOG S: -3.65
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 6