2-[(4-chlorophenyl)amino]-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}acetamide

• ChemBase编号: 634686
• 分子式: C19H24ClN5O
• 平均质量: 373.87976
• 单一同位素质量: 373.16693809
• SMILES: c1(N2CCN(CC2)C)c(CNC(=O)CNc2ccc(Cl)cc2)cccn1
• Canonical SMILES: CN1CCN(CC1)c1ncccc1CNC(=O)CNc1ccc(cc1)Cl
• InChI: InChI=1S/C19H24ClN5O/c1-24-9-11-25(12-10-24)19-15(3-2-8-21-19)13-23-18(26)14-22-17-6-4-16(20)5-7-17/h2-8,22H,9-14H2,1H3,(H,23,26)
• InChIKey: ICCYYYVJFDXQMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-chlorophenyl)amino]-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}acetamide
• IUPAC传统名: 2-[(4-chlorophenyl)amino]-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}acetamide
• 别名: N~2~-(4-chlorophenyl)-N~1~-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}glycinamide

理论计算性质

JChem

• Acid pKa: 14.649381
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.0055146776
• LogD (pH = 7.4): 1.6920444
• Log P: 2.001207
• 摩尔折射率: 107.108 cm^3
• 极化性: 39.894722 Å^3
• 极化表面积: 60.5 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: 2
• Log P: 1.33
• LOG S: -3.06
• 极化表面积: 60.5 Å^2
• 可自由旋转的化学键: 6