1-(5-phenyl-1H-pyrazole-3-carbonyl)-4-(pyridin-3-yl)piperidin-4-ol

• ChemBase编号: 533883
• 分子式: C20H20N4O2
• 平均质量: 348.3984
• 单一同位素质量: 348.1586259
• SMILES: c1(n[nH]c(c1)c1ccccc1)C(=O)N1CCC(CC1)(c1cnccc1)O
• Canonical SMILES: O=C(c1n[nH]c(c1)c1ccccc1)N1CCC(CC1)(O)c1cccnc1
• InChI: InChI=1S/C20H20N4O2/c25-19(18-13-17(22-23-18)15-5-2-1-3-6-15)24-11-8-20(26,9-12-24)16-7-4-10-21-14-16/h1-7,10,13-14,26H,8-9,11-12H2,(H,22,23)
• InChIKey: FCUDPNCGAICTNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-phenyl-1H-pyrazole-3-carbonyl)-4-(pyridin-3-yl)piperidin-4-ol
• IUPAC传统名: 1-(5-phenyl-1H-pyrazole-3-carbonyl)-4-(pyridin-3-yl)piperidin-4-ol
• 别名: 1-[(5-phenyl-1H-pyrazol-3-yl)carbonyl]-4-pyridin-3-ylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 10.040984
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2226338
• LogD (pH = 7.4): 1.2754194
• Log P: 1.2771281
• 摩尔折射率: 99.3285 cm^3
• 极化性: 38.70888 Å^3
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.91
• LOG S: -2.52
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 3