3-(2,2-dimethylpropanamido)-2-methyl-N-[(1-methylpiperidin-3-yl)methyl]benzamide

• ChemBase编号: 744882
• 分子式: C20H31N3O2
• 平均质量: 345.47904
• 单一同位素质量: 345.24162725
• SMILES: C(=O)(Nc1c(c(C(=O)NCC2CN(CCC2)C)ccc1)C)C(C)(C)C
• Canonical SMILES: CN1CCCC(C1)CNC(=O)c1cccc(c1C)NC(=O)C(C)(C)C
• InChI: InChI=1S/C20H31N3O2/c1-14-16(9-6-10-17(14)22-19(25)20(2,3)4)18(24)21-12-15-8-7-11-23(5)13-15/h6,9-10,15H,7-8,11-13H2,1-5H3,(H,21,24)(H,22,25)
• InChIKey: FVCBBAPJFMQSRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,2-dimethylpropanamido)-2-methyl-N-[(1-methylpiperidin-3-yl)methyl]benzamide
• IUPAC传统名: 3-(2,2-dimethylpropanamido)-2-methyl-N-[(1-methylpiperidin-3-yl)methyl]benzamide
• 别名: 3-[(2,2-dimethylpropanoyl)amino]-2-methyl-N-[(1-methylpiperidin-3-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 13.705506
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.029931918
• LogD (pH = 7.4): 1.6001909
• Log P: 3.127194
• 摩尔折射率: 103.81 cm^3
• 极化性: 39.01676 Å^3
• 极化表面积: 61.44 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: 3
• 质子供体: 2
• Log P: 2.59
• LOG S: -3.93
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 5