ethyl 2-{4-[(2-methoxypyridin-3-yl)methyl]piperazin-1-yl}pyridine-3-carboxylate

• ChemBase编号: 509575
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: c1(c(C(=O)OCC)cccn1)N1CCN(Cc2c(nccc2)OC)CC1
• Canonical SMILES: CCOC(=O)c1cccnc1N1CCN(CC1)Cc1cccnc1OC
• InChI: InChI=1S/C19H24N4O3/c1-3-26-19(24)16-7-5-8-20-17(16)23-12-10-22(11-13-23)14-15-6-4-9-21-18(15)25-2/h4-9H,3,10-14H2,1-2H3
• InChIKey: ZDRZYCLALIWDJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-{4-[(2-methoxypyridin-3-yl)methyl]piperazin-1-yl}pyridine-3-carboxylate
• IUPAC传统名: ethyl 2-{4-[(2-methoxypyridin-3-yl)methyl]piperazin-1-yl}pyridine-3-carboxylate
• 别名: ethyl 2-{4-[(2-methoxypyridin-3-yl)methyl]piperazin-1-yl}nicotinate

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.5619977
• LogD (pH = 7.4): 2.5572848
• Log P: 2.6090662
• 摩尔折射率: 100.6996 cm^3
• 极化性: 38.06162 Å^3
• 极化表面积: 67.79 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.34
• LOG S: -2.79
• 极化表面积: 67.79 Å^2
• 可自由旋转的化学键: 7