2-(5-{4-[hydroxy(pyridin-2-yl)methyl]piperidine-1-carbonyl}-1H-pyrazol-3-yl)phenol

• ChemBase编号: 861645
• 分子式: C21H22N4O3
• 平均质量: 378.42438
• 单一同位素质量: 378.16919058
• SMILES: c1(cc(n[nH]1)c1c(O)cccc1)C(=O)N1CCC(C(c2ncccc2)O)CC1
• Canonical SMILES: O=C(c1[nH]nc(c1)c1ccccc1O)N1CCC(CC1)C(c1ccccn1)O
• InChI: InChI=1S/C21H22N4O3/c26-19-7-2-1-5-15(19)17-13-18(24-23-17)21(28)25-11-8-14(9-12-25)20(27)16-6-3-4-10-22-16/h1-7,10,13-14,20,26-27H,8-9,11-12H2,(H,23,24)
• InChIKey: QUXIXAJFGPPUQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-{4-[hydroxy(pyridin-2-yl)methyl]piperidine-1-carbonyl}-1H-pyrazol-3-yl)phenol
• IUPAC传统名: 2-(5-{4-[hydroxy(pyridin-2-yl)methyl]piperidine-1-carbonyl}-1H-pyrazol-3-yl)phenol
• 别名: 2-[5-({4-[hydroxy(2-pyridinyl)methyl]-1-piperidinyl}carbonyl)-1H-pyrazol-3-yl]phenol

理论计算性质

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 8.803924
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.7542368
• LogD (pH = 7.4): 1.7865229
• Log P: 1.8038229
• 摩尔折射率: 105.4609 cm^3
• 极化性: 41.162987 Å^3
• 极化表面积: 102.34 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 3
• Log P: -0.78
• LOG S: -0.72
• 极化表面积: 102.34 Å^2