3-chloro-4-hydroxy-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}benzamide

• ChemBase编号: 568245
• 分子式: C18H21ClN4O2
• 平均质量: 360.83794
• 单一同位素质量: 360.13530361
• SMILES: c1(N2CCN(CC2)C)c(CNC(=O)c2cc(c(cc2)O)Cl)cccn1
• Canonical SMILES: CN1CCN(CC1)c1ncccc1CNC(=O)c1ccc(c(c1)Cl)O
• InChI: InChI=1S/C18H21ClN4O2/c1-22-7-9-23(10-8-22)17-14(3-2-6-20-17)12-21-18(25)13-4-5-16(24)15(19)11-13/h2-6,11,24H,7-10,12H2,1H3,(H,21,25)
• InChIKey: VZLNWSLGWZHUFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-4-hydroxy-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}benzamide
• IUPAC传统名: 3-chloro-4-hydroxy-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}benzamide
• 别名: 3-chloro-4-hydroxy-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 6.8389626
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.4462007
• LogD (pH = 7.4): 1.5879503
• Log P: 1.585483
• 摩尔折射率: 100.0667 cm^3
• 极化性: 37.349674 Å^3
• 极化表面积: 68.7 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: 4
• 质子供体: 2
• Log P: 2.05
• LOG S: -3.0
• 极化表面积: 68.7 Å^2
• 可自由旋转的化学键: 4