methyl 5-cyano-6-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]-2-methylpyridine-3-carboxylate

• ChemBase编号: 469964
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: c1(nc(c(cc1C#N)C(=O)OC)C)N1CCC(c2ncc(cc2)C)(CC1)O
• Canonical SMILES: COC(=O)c1cc(C#N)c(nc1C)N1CCC(CC1)(O)c1ccc(cn1)C
• InChI: InChI=1S/C20H22N4O3/c1-13-4-5-17(22-12-13)20(26)6-8-24(9-7-20)18-15(11-21)10-16(14(2)23-18)19(25)27-3/h4-5,10,12,26H,6-9H2,1-3H3
• InChIKey: WWOPZCBTLJRIEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-cyano-6-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]-2-methylpyridine-3-carboxylate
• IUPAC传统名: methyl 5-cyano-6-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]-2-methylpyridine-3-carboxylate
• 别名: methyl 5-cyano-6-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]-2-methylnicotinate

理论计算性质

JChem

• Acid pKa: 13.397719
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.9782163
• LogD (pH = 7.4): 2.0951838
• Log P: 2.0969188
• 摩尔折射率: 101.7204 cm^3
• 极化性: 38.16669 Å^3
• 极化表面积: 99.34 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: 6
• 质子供体: 1
• Log P: 2.3
• LOG S: -4.1
• 极化表面积: 99.34 Å^2
• 可自由旋转的化学键: 4