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

• ChemBase编号: 737403
• 分子式: C16H18N4O3
• 平均质量: 314.33912
• 单一同位素质量: 314.13789046
• SMILES: c1(nc(c2cc(C(=O)O)ccn2)ccn1)N1CCC(CC1)CO
• Canonical SMILES: OCC1CCN(CC1)c1nccc(n1)c1nccc(c1)C(=O)O
• InChI: InChI=1S/C16H18N4O3/c21-10-11-3-7-20(8-4-11)16-18-6-2-13(19-16)14-9-12(15(22)23)1-5-17-14/h1-2,5-6,9,11,21H,3-4,7-8,10H2,(H,22,23)
• InChIKey: LRVKDXOGRGGGJK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6475158
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.43365946
• LogD (pH = 7.4): -1.8731494
• Log P: 1.1865652
• 摩尔折射率: 85.1307 cm^3
• 极化性: 33.015247 Å^3
• 极化表面积: 99.44 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: 6
• 质子供体: 2
• Log P: 1.46
• LOG S: -2.74
• 极化表面积: 99.44 Å^2
• 可自由旋转的化学键: 4