2-(3-hydroxypiperidin-1-yl)-1-[4-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 510375
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: c1(c([nH]nc1)C1CCN(C(=O)CN2CC(O)CCC2)CC1)c1ccccc1
• Canonical SMILES: OC1CCCN(C1)CC(=O)N1CCC(CC1)c1[nH]ncc1c1ccccc1
• InChI: InChI=1S/C21H28N4O2/c26-18-7-4-10-24(14-18)15-20(27)25-11-8-17(9-12-25)21-19(13-22-23-21)16-5-2-1-3-6-16/h1-3,5-6,13,17-18,26H,4,7-12,14-15H2,(H,22,23)
• InChIKey: HBFVTWOQNDTWTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-hydroxypiperidin-1-yl)-1-[4-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(3-hydroxypiperidin-1-yl)-1-[4-(4-phenyl-2H-pyrazol-3-yl)piperidin-1-yl]ethanone
• 别名: 1-{2-oxo-2-[4-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]ethyl}piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.191411
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.85828954
• LogD (pH = 7.4): 0.7855412
• Log P: 1.1486708
• 摩尔折射率: 106.7555 cm^3
• 极化性: 42.084946 Å^3
• 极化表面积: 72.46 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: 4
• 质子供体: 2
• Log P: 2.3
• LOG S: -3.85
• 极化表面积: 72.46 Å^2
• 可自由旋转的化学键: 4