4-[(2-methylpyrrolidin-1-yl)methyl]-N-(2,4,6-trimethylpyridin-3-yl)benzamide

• ChemBase编号: 571972
• 分子式: C21H27N3O
• 平均质量: 337.45858
• 单一同位素质量: 337.2154125
• SMILES: N(c1c(nc(cc1C)C)C)C(=O)c1ccc(CN2C(CCC2)C)cc1
• Canonical SMILES: Cc1cc(C)c(c(n1)C)NC(=O)c1ccc(cc1)CN1CCCC1C
• InChI: InChI=1S/C21H27N3O/c1-14-12-15(2)22-17(4)20(14)23-21(25)19-9-7-18(8-10-19)13-24-11-5-6-16(24)3/h7-10,12,16H,5-6,11,13H2,1-4H3,(H,23,25)
• InChIKey: ARYQMEASKUQLJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-methylpyrrolidin-1-yl)methyl]-N-(2,4,6-trimethylpyridin-3-yl)benzamide
• IUPAC传统名: 4-[(2-methylpyrrolidin-1-yl)methyl]-N-(2,4,6-trimethylpyridin-3-yl)benzamide
• 别名: 4-[(2-methylpyrrolidin-1-yl)methyl]-N-(2,4,6-trimethylpyridin-3-yl)benzamide

理论计算性质

JChem

• Acid pKa: 14.0984125
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.1136897
• LogD (pH = 7.4): 1.3931141
• Log P: 3.3873892
• 摩尔折射率: 104.1613 cm^3
• 极化性: 39.18947 Å^3
• 极化表面积: 45.23 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: 3
• 质子供体: 1
• Log P: 3.17
• LOG S: -4.36
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 4