2-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]-6-(3-methylphenyl)pyridine-3-carboxylic acid

• ChemBase编号: 648974
• 分子式: C24H25N3O3
• 平均质量: 403.4736
• 单一同位素质量: 403.18959168
• SMILES: c1(c(C(=O)O)ccc(n1)c1cc(ccc1)C)N1CCC(c2ncc(cc2)C)(CC1)O
• Canonical SMILES: Cc1ccc(nc1)C1(O)CCN(CC1)c1nc(ccc1C(=O)O)c1cccc(c1)C
• InChI: InChI=1S/C24H25N3O3/c1-16-4-3-5-18(14-16)20-8-7-19(23(28)29)22(26-20)27-12-10-24(30,11-13-27)21-9-6-17(2)15-25-21/h3-9,14-15,30H,10-13H2,1-2H3,(H,28,29)
• InChIKey: LTSWOZWLEFRGDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]-6-(3-methylphenyl)pyridine-3-carboxylic acid
• IUPAC传统名: 2-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]-6-(3-methylphenyl)pyridine-3-carboxylic acid
• 别名: 2-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]-6-(3-methylphenyl)nicotinic acid

理论计算性质

JChem

• Acid pKa: 2.726961
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.5641727
• LogD (pH = 7.4): 1.3736266
• Log P: 2.4965687
• 摩尔折射率: 116.4436 cm^3
• 极化性: 45.166454 Å^3
• 极化表面积: 86.55 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: 5
• 质子供体: 2
• Log P: 2.91
• LOG S: -4.63
• 极化表面积: 86.55 Å^2
• 可自由旋转的化学键: 4