2-(dimethylamino)-N-(2-methyl-5-{[methyl(1-methylpiperidin-4-yl)carbamoyl]amino}phenyl)acetamide

• ChemBase编号: 388806
• 分子式: C19H31N5O2
• 平均质量: 361.48174
• 单一同位素质量: 361.24777526
• SMILES: C(=O)(N(C1CCN(CC1)C)C)Nc1cc(NC(=O)CN(C)C)c(cc1)C
• Canonical SMILES: CN(CC(=O)Nc1cc(ccc1C)NC(=O)N(C1CCN(CC1)C)C)C
• InChI: InChI=1S/C19H31N5O2/c1-14-6-7-15(12-17(14)21-18(25)13-22(2)3)20-19(26)24(5)16-8-10-23(4)11-9-16/h6-7,12,16H,8-11,13H2,1-5H3,(H,20,26)(H,21,25)
• InChIKey: CSJQLHPMVKODDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-N-(2-methyl-5-{[methyl(1-methylpiperidin-4-yl)carbamoyl]amino}phenyl)acetamide
• IUPAC传统名: 2-(dimethylamino)-N-(2-methyl-5-{[methyl(1-methylpiperidin-4-yl)carbamoyl]amino}phenyl)acetamide
• 别名: N~2~,N~2~-dimethyl-N~1~-[2-methyl-5-({[methyl(1-methylpiperidin-4-yl)amino]carbonyl}amino)phenyl]glycinamide

理论计算性质

JChem

• Acid pKa: 13.130693
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.568433
• LogD (pH = 7.4): -0.35293618
• Log P: 0.99419916
• 摩尔折射率: 108.1754 cm^3
• 极化性: 40.043888 Å^3
• 极化表面积: 67.92 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.74
• LOG S: -2.47
• 极化表面积: 67.92 Å^2
• 可自由旋转的化学键: 5