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

• ChemBase编号: 704007
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: c1(nc(c2cc(C(=O)O)ccn2)ccn1)N1CCC(CC1)C(O)CC
• Canonical SMILES: CCC(C1CCN(CC1)c1nccc(n1)c1nccc(c1)C(=O)O)O
• InChI: InChI=1S/C18H22N4O3/c1-2-16(23)12-5-9-22(10-6-12)18-20-8-4-14(21-18)15-11-13(17(24)25)3-7-19-15/h3-4,7-8,11-12,16,23H,2,5-6,9-10H2,1H3,(H,24,25)
• InChIKey: MQPVKKFXKVWZEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[4-(1-hydroxypropyl)piperidin-1-yl]pyrimidin-4-yl}pyridine-4-carboxylic acid
• IUPAC传统名: 2-{2-[4-(1-hydroxypropyl)piperidin-1-yl]pyrimidin-4-yl}pyridine-4-carboxylic acid
• 别名: 2-{2-[4-(1-hydroxypropyl)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): 0.50543797
• LogD (pH = 7.4): -0.93405193
• Log P: 2.1256638
• 摩尔折射率: 94.0735 cm^3
• 极化性: 36.69193 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: 2.34
• LOG S: -3.69
• 极化表面积: 99.44 Å^2
• 可自由旋转的化学键: 5