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

• ChemBase编号: 372197
• 分子式: C19H23ClN4O
• 平均质量: 358.86512
• 单一同位素质量: 358.15603906
• SMILES: c1(N2CCN(CC2)C)c(CNC(=O)c2c(ccc(c2)Cl)C)cccn1
• Canonical SMILES: CN1CCN(CC1)c1ncccc1CNC(=O)c1cc(Cl)ccc1C
• InChI: InChI=1S/C19H23ClN4O/c1-14-5-6-16(20)12-17(14)19(25)22-13-15-4-3-7-21-18(15)24-10-8-23(2)9-11-24/h3-7,12H,8-11,13H2,1-2H3,(H,22,25)
• InChIKey: AEJVAJXIRVHNAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-2-methyl-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}benzamide
• IUPAC传统名: 5-chloro-2-methyl-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}benzamide
• 别名: 5-chloro-2-methyl-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 14.810852
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2259936
• LogD (pH = 7.4): 2.9122972
• Log P: 3.2214499
• 摩尔折射率: 103.127 cm^3
• 极化性: 38.467026 Å^3
• 极化表面积: 48.47 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: 3
• 质子供体: 1
• Log P: 2.92
• LOG S: -4.31
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 4