methyl 2-[3-(2-hydroxyethyl)-4-[(6-methylpyridin-2-yl)methyl]piperazin-1-yl]pyridine-3-carboxylate

• ChemBase编号: 643526
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: c1(N2CC(N(Cc3nc(ccc3)C)CC2)CCO)c(C(=O)OC)cccn1
• Canonical SMILES: OCCC1CN(CCN1Cc1cccc(n1)C)c1ncccc1C(=O)OC
• InChI: InChI=1S/C20H26N4O3/c1-15-5-3-6-16(22-15)13-23-10-11-24(14-17(23)8-12-25)19-18(20(26)27-2)7-4-9-21-19/h3-7,9,17,25H,8,10-14H2,1-2H3
• InChIKey: NECITKOFPZPTNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[3-(2-hydroxyethyl)-4-[(6-methylpyridin-2-yl)methyl]piperazin-1-yl]pyridine-3-carboxylate
• IUPAC传统名: methyl 2-[3-(2-hydroxyethyl)-4-[(6-methylpyridin-2-yl)methyl]piperazin-1-yl]pyridine-3-carboxylate
• 别名: methyl 2-{3-(2-hydroxyethyl)-4-[(6-methyl-2-pyridinyl)methyl]-1-piperazinyl}nicotinate

理论计算性质

JChem

• Acid pKa: 15.921721
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.43860808
• LogD (pH = 7.4): 1.409441
• Log P: 1.4579389
• 摩尔折射率: 104.0715 cm^3
• 极化性: 39.765755 Å^3
• 极化表面积: 78.79 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: 1
• Log P: 0.74
• LOG S: -0.23
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 7