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

• ChemBase编号: 820304
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: c1(nc(c2cc(C(=O)O)ccn2)ccn1)N1CCC(C(C(C)C)O)CC1
• Canonical SMILES: CC(C(C1CCN(CC1)c1nccc(n1)c1nccc(c1)C(=O)O)O)C
• InChI: InChI=1S/C19H24N4O3/c1-12(2)17(24)13-5-9-23(10-6-13)19-21-8-4-15(22-19)16-11-14(18(25)26)3-7-20-16/h3-4,7-8,11-13,17,24H,5-6,9-10H2,1-2H3,(H,25,26)
• InChIKey: KPHUSIFXADVAFB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6475153
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.8704108
• LogD (pH = 7.4): -0.5690791
• Log P: 2.4906366
• 摩尔折射率: 98.5451 cm^3
• 极化性: 38.53137 Å^3
• 极化表面积: 99.44 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: 6
• 质子供体: 2
• Log P: 2.68
• LOG S: -4.09
• 极化表面积: 99.44 Å^2
• 可自由旋转的化学键: 5