N'-methyl-N'-[2-(2-methylpiperidin-1-yl)ethyl]-N-[2-(methylsulfanyl)phenyl]butanediamide

• ChemBase编号: 501060
• 分子式: C20H31N3O2S
• 平均质量: 377.54404
• 单一同位素质量: 377.21369825
• SMILES: N1(CCN(C(=O)CCC(=O)Nc2c(SC)cccc2)C)C(C)CCCC1
• Canonical SMILES: CSc1ccccc1NC(=O)CCC(=O)N(CCN1CCCCC1C)C
• InChI: InChI=1S/C20H31N3O2S/c1-16-8-6-7-13-23(16)15-14-22(2)20(25)12-11-19(24)21-17-9-4-5-10-18(17)26-3/h4-5,9-10,16H,6-8,11-15H2,1-3H3,(H,21,24)
• InChIKey: NZUDIHIPLRESOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-methyl-N'-[2-(2-methylpiperidin-1-yl)ethyl]-N-[2-(methylsulfanyl)phenyl]butanediamide
• IUPAC传统名: N'-methyl-N'-[2-(2-methylpiperidin-1-yl)ethyl]-N-[2-(methylsulfanyl)phenyl]succinamide
• 别名: N-methyl-N-[2-(2-methylpiperidin-1-yl)ethyl]-N'-[2-(methylthio)phenyl]succinamide

理论计算性质

JChem

• Acid pKa: 13.134211
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.53018665
• LogD (pH = 7.4): 1.1255864
• Log P: 2.5900311
• 摩尔折射率: 110.7687 cm^3
• 极化性: 42.358704 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.69
• LOG S: -5.11
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 8