2-[(dimethylcarbamoyl)amino]-N-methyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-3-yl}methyl)acetamide

• ChemBase编号: 612642
• 分子式: C21H34N4O2
• 平均质量: 374.52026
• 单一同位素质量: 374.26817635
• SMILES: C(=O)(NCC(=O)N(CC1CN(CCc2c(C)cccc2)CCC1)C)N(C)C
• Canonical SMILES: O=C(N(CC1CCCN(C1)CCc1ccccc1C)C)CNC(=O)N(C)C
• InChI: InChI=1S/C21H34N4O2/c1-17-8-5-6-10-19(17)11-13-25-12-7-9-18(16-25)15-24(4)20(26)14-22-21(27)23(2)3/h5-6,8,10,18H,7,9,11-16H2,1-4H3,(H,22,27)
• InChIKey: WOJDTMFKKRQIGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(dimethylcarbamoyl)amino]-N-methyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-3-yl}methyl)acetamide
• IUPAC传统名: 2-[(dimethylcarbamoyl)amino]-N-methyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-3-yl}methyl)acetamide
• 别名: N~2~-[(dimethylamino)carbonyl]-N~1~-methyl-N~1~-({1-[2-(2-methylphenyl)ethyl]piperidin-3-yl}methyl)glycinamide

理论计算性质

JChem

• Acid pKa: 15.256376
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.8639323
• LogD (pH = 7.4): -0.4755017
• Log P: 1.4811065
• 摩尔折射率: 110.112 cm^3
• 极化性: 42.14724 Å^3
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.21
• LOG S: -3.82
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 7