methyl 6-{[2-methyl-4-(2-methylphenyl)piperazin-1-yl]methyl}pyridine-2-carboxylate

• ChemBase编号: 561615
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: N1(c2c(C)cccc2)CC(N(Cc2nc(C(=O)OC)ccc2)CC1)C
• Canonical SMILES: COC(=O)c1cccc(n1)CN1CCN(CC1C)c1ccccc1C
• InChI: InChI=1S/C20H25N3O2/c1-15-7-4-5-10-19(15)23-12-11-22(16(2)13-23)14-17-8-6-9-18(21-17)20(24)25-3/h4-10,16H,11-14H2,1-3H3
• InChIKey: GZBSQNUEYPISKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-{[2-methyl-4-(2-methylphenyl)piperazin-1-yl]methyl}pyridine-2-carboxylate
• IUPAC传统名: methyl 6-{[2-methyl-4-(2-methylphenyl)piperazin-1-yl]methyl}pyridine-2-carboxylate
• 别名: methyl 6-{[2-methyl-4-(2-methylphenyl)piperazin-1-yl]methyl}pyridine-2-carboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.664932
• LogD (pH = 7.4): 3.59246
• Log P: 3.6360056
• 摩尔折射率: 99.5835 cm^3
• 极化性: 38.20174 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.54
• LOG S: -2.84
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 5