2-[(dimethylcarbamoyl)amino]-N-methyl-N-[1-(3-phenylpropyl)piperidin-3-yl]acetamide

• ChemBase编号: 438772
• 分子式: C20H32N4O2
• 平均质量: 360.49368
• 单一同位素质量: 360.25252628
• SMILES: C(=O)(NCC(=O)N(C1CN(CCCc2ccccc2)CCC1)C)N(C)C
• Canonical SMILES: O=C(N(C1CCCN(C1)CCCc1ccccc1)C)CNC(=O)N(C)C
• InChI: InChI=1S/C20H32N4O2/c1-22(2)20(26)21-15-19(25)23(3)18-12-8-14-24(16-18)13-7-11-17-9-5-4-6-10-17/h4-6,9-10,18H,7-8,11-16H2,1-3H3,(H,21,26)
• InChIKey: OSEKNXIYARJIER-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.251304
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.7442027
• LogD (pH = 7.4): -0.083089836
• Log P: 1.3674992
• 摩尔折射率: 104.7318 cm^3
• 极化性: 40.383877 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: 2.12
• LOG S: -3.64
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 7