2-(methylamino)-N-({2-[4-(2-methylphenyl)piperazin-1-yl]pyridin-3-yl}methyl)acetamide

• ChemBase编号: 570090
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: c1(N2CCN(c3c(C)cccc3)CC2)c(CNC(=O)CNC)cccn1
• Canonical SMILES: CNCC(=O)NCc1cccnc1N1CCN(CC1)c1ccccc1C
• InChI: InChI=1S/C20H27N5O/c1-16-6-3-4-8-18(16)24-10-12-25(13-11-24)20-17(7-5-9-22-20)14-23-19(26)15-21-2/h3-9,21H,10-15H2,1-2H3,(H,23,26)
• InChIKey: ZPXQBXWUYPBMEL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.173391
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.4909152
• LogD (pH = 7.4): 0.7254733
• Log P: 2.1628015
• 摩尔折射率: 106.2845 cm^3
• 极化性: 39.804398 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: 0.75
• LOG S: -2.42
• 极化表面积: 60.5 Å^2
• 可自由旋转的化学键: 6