2-{2-[4-hydroxy-4-(pyridin-3-yl)piperidin-1-yl]pyrimidin-4-yl}pyridine-4-carboxylic acid

• ChemBase编号: 373711
• 分子式: C20H19N5O3
• 平均质量: 377.39656
• 单一同位素质量: 377.14878949
• SMILES: c1(nc(c2cc(C(=O)O)ccn2)ccn1)N1CCC(CC1)(c1cnccc1)O
• Canonical SMILES: OC(=O)c1ccnc(c1)c1ccnc(n1)N1CCC(CC1)(O)c1cccnc1
• InChI: InChI=1S/C20H19N5O3/c26-18(27)14-3-8-22-17(12-14)16-4-9-23-19(24-16)25-10-5-20(28,6-11-25)15-2-1-7-21-13-15/h1-4,7-9,12-13,28H,5-6,10-11H2,(H,26,27)
• InChIKey: MYGYKTAFEATJMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[4-hydroxy-4-(pyridin-3-yl)piperidin-1-yl]pyrimidin-4-yl}pyridine-4-carboxylic acid
• IUPAC传统名: 2-{2-[4-hydroxy-4-(pyridin-3-yl)piperidin-1-yl]pyrimidin-4-yl}pyridine-4-carboxylic acid
• 别名: 2-[2-(4-hydroxy-4-pyridin-3-ylpiperidin-1-yl)pyrimidin-4-yl]isonicotinic acid

理论计算性质

JChem

• Acid pKa: 3.6132123
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -0.28149554
• LogD (pH = 7.4): -1.804122
• Log P: 0.4561295
• 摩尔折射率: 102.658 cm^3
• 极化性: 39.85874 Å^3
• 极化表面积: 112.33 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: 7
• 质子供体: 2
• Log P: 1.48
• LOG S: -3.21
• 极化表面积: 112.33 Å^2
• 可自由旋转的化学键: 4