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

• ChemBase编号: 391104
• 分子式: C18H21N5O3
• 平均质量: 355.39104
• 单一同位素质量: 355.16443956
• SMILES: c1(nc(c2cc(C(=O)O)ccn2)ccn1)N1CC(CNC(=O)C)CCC1
• Canonical SMILES: CC(=O)NCC1CCCN(C1)c1nccc(n1)c1nccc(c1)C(=O)O
• InChI: InChI=1S/C18H21N5O3/c1-12(24)21-10-13-3-2-8-23(11-13)18-20-7-5-15(22-18)16-9-14(17(25)26)4-6-19-16/h4-7,9,13H,2-3,8,10-11H2,1H3,(H,21,24)(H,25,26)
• InChIKey: XPPPGVRUTRTCBI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6471329
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.68014127
• LogD (pH = 7.4): -2.1196308
• Log P: 0.9410945
• 摩尔折射率: 96.1332 cm^3
• 极化性: 37.29156 Å^3
• 极化表面积: 108.31 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: 1.09
• LOG S: -2.72
• 极化表面积: 108.31 Å^2
• 可自由旋转的化学键: 5