ethyl 2-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]pyridine-3-carboxylate

• ChemBase编号: 711086
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: c1(c(C(=O)OCC)cccn1)N1CCC(c2ncc(cc2)C)(CC1)O
• Canonical SMILES: CCOC(=O)c1cccnc1N1CCC(CC1)(O)c1ccc(cn1)C
• InChI: InChI=1S/C19H23N3O3/c1-3-25-18(23)15-5-4-10-20-17(15)22-11-8-19(24,9-12-22)16-7-6-14(2)13-21-16/h4-7,10,13,24H,3,8-9,11-12H2,1-2H3
• InChIKey: NRGCGTOXVPYIKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]pyridine-3-carboxylate
• IUPAC传统名: ethyl 2-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]pyridine-3-carboxylate
• 别名: ethyl 2-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]nicotinate

理论计算性质

JChem

• Acid pKa: 13.39772
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2733624
• LogD (pH = 7.4): 2.4635015
• Log P: 2.4662604
• 摩尔折射率: 96.1559 cm^3
• 极化性: 36.39642 Å^3
• 极化表面积: 75.55 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: 5
• 质子供体: 1
• Log P: 1.71
• LOG S: -3.15
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 5