2-[2-(3-carboxypiperidin-1-yl)pyrimidin-4-yl]pyridine-4-carboxylic acid

• ChemBase编号: 498890
• 分子式: C16H16N4O4
• 平均质量: 328.32264
• 单一同位素质量: 328.11715501
• SMILES: c1(nc(c2cc(C(=O)O)ccn2)ccn1)N1CC(C(=O)O)CCC1
• Canonical SMILES: OC(=O)C1CCCN(C1)c1nccc(n1)c1nccc(c1)C(=O)O
• InChI: InChI=1S/C16H16N4O4/c21-14(22)10-3-5-17-13(8-10)12-4-6-18-16(19-12)20-7-1-2-11(9-20)15(23)24/h3-6,8,11H,1-2,7,9H2,(H,21,22)(H,23,24)
• InChIKey: WQNHJAMNQLBZAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(3-carboxypiperidin-1-yl)pyrimidin-4-yl]pyridine-4-carboxylic acid
• IUPAC传统名: 2-[2-(3-carboxypiperidin-1-yl)pyrimidin-4-yl]pyridine-4-carboxylic acid
• 别名: 2-[2-(3-carboxypiperidin-1-yl)pyrimidin-4-yl]isonicotinic acid

理论计算性质

JChem

• Acid pKa: 3.4340854
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -1.6701385
• LogD (pH = 7.4): -4.6520033
• Log P: 1.536332
• 摩尔折射率: 84.8163 cm^3
• 极化性: 32.943398 Å^3
• 极化表面积: 116.51 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: 1.67
• LOG S: -2.62
• 极化表面积: 116.51 Å^2
• 可自由旋转的化学键: 4