4-[(dimethylamino)methyl]-N-[1-(pyridin-4-yl)propyl]benzamide

• ChemBase编号: 582842
• 分子式: C18H23N3O
• 平均质量: 297.39472
• 单一同位素质量: 297.18411237
• SMILES: C(=O)(NC(c1ccncc1)CC)c1ccc(CN(C)C)cc1
• Canonical SMILES: CCC(c1ccncc1)NC(=O)c1ccc(cc1)CN(C)C
• InChI: InChI=1S/C18H23N3O/c1-4-17(15-9-11-19-12-10-15)20-18(22)16-7-5-14(6-8-16)13-21(2)3/h5-12,17H,4,13H2,1-3H3,(H,20,22)
• InChIKey: XXZTURWMDMNVQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(dimethylamino)methyl]-N-[1-(pyridin-4-yl)propyl]benzamide
• IUPAC传统名: 4-[(dimethylamino)methyl]-N-[1-(pyridin-4-yl)propyl]benzamide
• 别名: 4-[(dimethylamino)methyl]-N-[1-(4-pyridinyl)propyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.9601345
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.64205
• LogD (pH = 7.4): 1.1910506
• Log P: 2.4348571
• 摩尔折射率: 89.9743 cm^3
• 极化性: 34.434723 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.0
• LOG S: -2.6
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 4