N-(4-chlorophenyl)-2-[(pyridin-4-ylmethyl)amino]benzamide

• ChemBase编号: 4939
• 分子式: C19H16ClN3O
• 平均质量: 337.80284
• 单一同位素质量: 337.09818983
• SMILES: Clc1ccc(cc1)NC(=O)c1c(cccc1)NCc1ccncc1
• Canonical SMILES: Clc1ccc(cc1)NC(=O)c1ccccc1NCc1ccncc1
• InChI: InChI=1S/C19H16ClN3O/c20-15-5-7-16(8-6-15)23-19(24)17-3-1-2-4-18(17)22-13-14-9-11-21-12-10-14/h1-12,22H,13H2,(H,23,24)
• InChIKey: GGPZCOONYBPZEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-chlorophenyl)-2-[(pyridin-4-ylmethyl)amino]benzamide
• IUPAC传统名: N-(4-chlorophenyl)-2-[(pyridin-4-ylmethyl)amino]benzamide
• 别名: N-(4-chlorophenyl)-2-[(pyridin-4-ylmethyl)amino]benzamide

登记号

• PubChem SID: 160968371; 99443759
• PubChem CID: 9797919

理论计算性质

JChem

• Acid pKa: 11.881595
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.1889763
• LogD (pH = 7.4): 4.297118
• Log P: 4.298754
• 摩尔折射率: 99.0458 cm^3
• 极化性: 36.468033 Å^3
• 极化表面积: 54.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 3.5
• LOG S: -4.84
• 溶解度: 4.91e-03 g/l

详细说明

DrugBank - DB07288

Drug information: experimental