2-{5-[1-(3-hydroxypyridine-2-carbonyl)piperidin-4-yl]-1H-pyrazol-3-yl}acetic acid

• ChemBase编号: 334261
• 分子式: C16H18N4O4
• 平均质量: 330.33852
• 单一同位素质量: 330.13280508
• SMILES: C(=O)(c1ncccc1O)N1CCC(c2[nH]nc(c2)CC(=O)O)CC1
• Canonical SMILES: OC(=O)Cc1n[nH]c(c1)C1CCN(CC1)C(=O)c1ncccc1O
• InChI: InChI=1S/C16H18N4O4/c21-13-2-1-5-17-15(13)16(24)20-6-3-10(4-7-20)12-8-11(18-19-12)9-14(22)23/h1-2,5,8,10,21H,3-4,6-7,9H2,(H,18,19)(H,22,23)
• InChIKey: UGMXOPOSJVWGEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[1-(3-hydroxypyridine-2-carbonyl)piperidin-4-yl]-1H-pyrazol-3-yl}acetic acid
• IUPAC传统名: {5-[1-(3-hydroxypyridine-2-carbonyl)piperidin-4-yl]-1H-pyrazol-3-yl}acetic acid
• 别名: (5-{1-[(3-hydroxypyridin-2-yl)carbonyl]piperidin-4-yl}-1H-pyrazol-3-yl)acetic acid

理论计算性质

JChem

• Acid pKa: 4.0608153
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.23331074
• LogD (pH = 7.4): -2.1358454
• Log P: 1.2268701
• 摩尔折射率: 85.7449 cm^3
• 极化性: 32.057217 Å^3
• 极化表面积: 119.41 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: 3
• Log P: 0.14
• LOG S: -3.04
• 极化表面积: 119.41 Å^2
• 可自由旋转的化学键: 4