4-{[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]methyl}-1H-pyrazole-3-carboxylic acid

• ChemBase编号: 620577
• 分子式: C16H20N4O3
• 平均质量: 316.355
• 单一同位素质量: 316.15354052
• SMILES: c1(c(CN2CCC(c3ncc(cc3)C)(CC2)O)c[nH]n1)C(=O)O
• Canonical SMILES: Cc1ccc(nc1)C1(O)CCN(CC1)Cc1c[nH]nc1C(=O)O
• InChI: InChI=1S/C16H20N4O3/c1-11-2-3-13(17-8-11)16(23)4-6-20(7-5-16)10-12-9-18-19-14(12)15(21)22/h2-3,8-9,23H,4-7,10H2,1H3,(H,18,19)(H,21,22)
• InChIKey: VRTIYXQABXJATJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]methyl}-1H-pyrazole-3-carboxylic acid
• IUPAC传统名: 4-{[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]methyl}-1H-pyrazole-3-carboxylic acid
• 别名: 4-{[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]methyl}-1H-pyrazole-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.778981
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.8261368
• LogD (pH = 7.4): -1.9304912
• Log P: -1.8232355
• 摩尔折射率: 85.9111 cm^3
• 极化性: 32.431614 Å^3
• 极化表面积: 102.34 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: -1.22
• LOG S: -0.47
• 极化表面积: 102.34 Å^2
• 可自由旋转的化学键: 4