2-[(dimethylcarbamoyl)amino]-N-[(1-methylpiperidin-3-yl)methyl]-N-(2-phenylethyl)acetamide

• ChemBase编号: 599982
• 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(CC1CN(CCC1)C)CCc1ccccc1)N(C)C
• Canonical SMILES: CN1CCCC(C1)CN(C(=O)CNC(=O)N(C)C)CCc1ccccc1
• InChI: InChI=1S/C20H32N4O2/c1-22(2)20(26)21-14-19(25)24(13-11-17-8-5-4-6-9-17)16-18-10-7-12-23(3)15-18/h4-6,8-9,18H,7,10-16H2,1-3H3,(H,21,26)
• InChIKey: PYVZLTQXQYDBJI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.31423
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.1376667
• LogD (pH = 7.4): -0.4727017
• Log P: 0.9676851
• 摩尔折射率: 105.0708 cm^3
• 极化性: 40.459393 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: 1.99
• LOG S: -3.53
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 7