4-[(dipropylamino)methyl]-N-[1-(3-methylpyridin-2-yl)propan-2-yl]benzamide

• ChemBase编号: 524743
• 分子式: C23H33N3O
• 平均质量: 367.52762
• 单一同位素质量: 367.26236269
• SMILES: C(=O)(NC(Cc1ncccc1C)C)c1ccc(CN(CCC)CCC)cc1
• Canonical SMILES: CCCN(Cc1ccc(cc1)C(=O)NC(Cc1ncccc1C)C)CCC
• InChI: InChI=1S/C23H33N3O/c1-5-14-26(15-6-2)17-20-9-11-21(12-10-20)23(27)25-19(4)16-22-18(3)8-7-13-24-22/h7-13,19H,5-6,14-17H2,1-4H3,(H,25,27)
• InChIKey: AELCLFGMNQTIGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(dipropylamino)methyl]-N-[1-(3-methylpyridin-2-yl)propan-2-yl]benzamide
• IUPAC传统名: 4-[(dipropylamino)methyl]-N-[1-(3-methylpyridin-2-yl)propan-2-yl]benzamide
• 别名: 4-[(dipropylamino)methyl]-N-[1-methyl-2-(3-methylpyridin-2-yl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 15.02548
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9503164
• LogD (pH = 7.4): 2.2189257
• Log P: 4.5029016
• 摩尔折射率: 113.2139 cm^3
• 极化性: 43.58559 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.17
• LOG S: -4.14
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 10