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

• ChemBase编号: 776536
• 分子式: C21H22N4O
• 平均质量: 346.42558
• 单一同位素质量: 346.17936134
• SMILES: c1(c(cn[nH]1)c1ccccc1)C1CN(C(=O)Cc2cnccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1[nH]ncc1c1ccccc1)Cc1cccnc1
• InChI: InChI=1S/C21H22N4O/c26-20(12-16-6-4-10-22-13-16)25-11-5-9-18(15-25)21-19(14-23-24-21)17-7-2-1-3-8-17/h1-4,6-8,10,13-14,18H,5,9,11-12,15H2,(H,23,24)
• InChIKey: PJVILUDBDIDWQL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.236498
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0588338
• LogD (pH = 7.4): 2.138786
• Log P: 2.1399338
• 摩尔折射率: 102.2892 cm^3
• 极化性: 40.173584 Å^3
• 极化表面积: 61.88 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: 3
• 质子供体: 1
• Log P: 2.56
• LOG S: -2.61
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4