4-{[(4-methylphenyl)methyl]amino}-N-[1-(pyridin-4-yl)propan-2-yl]benzamide

• ChemBase编号: 627935
• 分子式: C23H25N3O
• 平均质量: 359.4641
• 单一同位素质量: 359.19976244
• SMILES: C(=O)(NC(Cc1ccncc1)C)c1ccc(NCc2ccc(cc2)C)cc1
• Canonical SMILES: CC(NC(=O)c1ccc(cc1)NCc1ccc(cc1)C)Cc1ccncc1
• InChI: InChI=1S/C23H25N3O/c1-17-3-5-20(6-4-17)16-25-22-9-7-21(8-10-22)23(27)26-18(2)15-19-11-13-24-14-12-19/h3-14,18,25H,15-16H2,1-2H3,(H,26,27)
• InChIKey: CVTUYQDWIQODDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(4-methylphenyl)methyl]amino}-N-[1-(pyridin-4-yl)propan-2-yl]benzamide
• IUPAC传统名: 4-{[(4-methylphenyl)methyl]amino}-N-[1-(pyridin-4-yl)propan-2-yl]benzamide
• 别名: 4-[(4-methylbenzyl)amino]-N-(1-methyl-2-pyridin-4-ylethyl)benzamide

理论计算性质

JChem

• Acid pKa: 15.814033
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.8530736
• LogD (pH = 7.4): 3.9685247
• Log P: 3.9702718
• 摩尔折射率: 111.5102 cm^3
• 极化性: 41.73957 Å^3
• 极化表面积: 54.02 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.56
• LOG S: -3.56
• 极化表面积: 54.02 Å^2
• 可自由旋转的化学键: 7