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

• ChemBase编号: 826681
• 分子式: C15H23N3O
• 平均质量: 261.36262
• 单一同位素质量: 261.18411237
• SMILES: c1(C(=O)NCC2CN(CCC2)C)c(NC)cccc1
• Canonical SMILES: CNc1ccccc1C(=O)NCC1CCCN(C1)C
• InChI: InChI=1S/C15H23N3O/c1-16-14-8-4-3-7-13(14)15(19)17-10-12-6-5-9-18(2)11-12/h3-4,7-8,12,16H,5-6,9-11H2,1-2H3,(H,17,19)
• InChIKey: SQGFDXDOPPRBQH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.370214
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.4655162
• LogD (pH = 7.4): 0.15987784
• Log P: 1.6993039
• 摩尔折射率: 80.3972 cm^3
• 极化性: 29.831362 Å^3
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.18
• LOG S: -2.97
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 4