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

• ChemBase编号: 721880
• 分子式: C17H20N4O3
• 平均质量: 328.3657
• 单一同位素质量: 328.15354052
• SMILES: c1(nc(c2cc(C(=O)O)ccn2)ccn1)N1CCC(CC1)CCO
• Canonical SMILES: OCCC1CCN(CC1)c1nccc(n1)c1nccc(c1)C(=O)O
• InChI: InChI=1S/C17H20N4O3/c22-10-5-12-3-8-21(9-4-12)17-19-7-2-14(20-17)15-11-13(16(23)24)1-6-18-15/h1-2,6-7,11-12,22H,3-5,8-10H2,(H,23,24)
• InChIKey: OCUNTCAUYJRKCN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6475205
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.067044504
• LogD (pH = 7.4): -1.5065343
• Log P: 1.5531665
• 摩尔折射率: 89.8087 cm^3
• 极化性: 34.853188 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: 1.65
• LOG S: -3.0
• 极化表面积: 99.44 Å^2
• 可自由旋转的化学键: 5