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

• ChemBase编号: 502017
• 分子式: C21H19N5O3
• 平均质量: 389.40726
• 单一同位素质量: 389.14878949
• SMILES: c1(nc(c2cc(C(=O)O)ccn2)ccn1)N1CC(C(=O)c2cnccc2)CCC1
• Canonical SMILES: O=C(c1cccnc1)C1CCCN(C1)c1nccc(n1)c1nccc(c1)C(=O)O
• InChI: InChI=1S/C21H19N5O3/c27-19(15-3-1-7-22-12-15)16-4-2-10-26(13-16)21-24-9-6-17(25-21)18-11-14(20(28)29)5-8-23-18/h1,3,5-9,11-12,16H,2,4,10,13H2,(H,28,29)
• InChIKey: HKMNQBTVPOGXPW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.4420512
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 0.5848313
• LogD (pH = 7.4): -0.8721908
• Log P: 1.741407
• 摩尔折射率: 106.4765 cm^3
• 极化性: 41.13968 Å^3
• 极化表面积: 109.17 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: 7
• 质子供体: 1
• Log P: 2.36
• LOG S: -4.05
• 极化表面积: 109.17 Å^2
• 可自由旋转的化学键: 5