N'-ethyl-N'-[2-(piperidin-1-yl)ethyl]-N-(2,4,6-trimethylphenyl)butanediamide

• ChemBase编号: 841249
• 分子式: C22H35N3O2
• 平均质量: 373.5322
• 单一同位素质量: 373.27292738
• SMILES: c1(NC(=O)CCC(=O)N(CCN2CCCCC2)CC)c(cc(cc1C)C)C
• Canonical SMILES: CCN(C(=O)CCC(=O)Nc1c(C)cc(cc1C)C)CCN1CCCCC1
• InChI: InChI=1S/C22H35N3O2/c1-5-25(14-13-24-11-7-6-8-12-24)21(27)10-9-20(26)23-22-18(3)15-17(2)16-19(22)4/h15-16H,5-14H2,1-4H3,(H,23,26)
• InChIKey: NJBOFUNKKNJTAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-ethyl-N'-[2-(piperidin-1-yl)ethyl]-N-(2,4,6-trimethylphenyl)butanediamide
• IUPAC传统名: N'-ethyl-N'-[2-(piperidin-1-yl)ethyl]-N-(2,4,6-trimethylphenyl)succinamide
• 别名: N-ethyl-N'-mesityl-N-(2-piperidin-1-ylethyl)succinamide

理论计算性质

JChem

• Acid pKa: 14.908434
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5082414
• LogD (pH = 7.4): 2.2452412
• Log P: 3.4423113
• 摩尔折射率: 113.4632 cm^3
• 极化性: 42.766777 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: 3.54
• LOG S: -4.95
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 8