1-[4-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]-2-(pyridin-3-yl)ethane-1,2-dione

• ChemBase编号: 386131
• 分子式: C21H20N4O2
• 平均质量: 360.4091
• 单一同位素质量: 360.1586259
• SMILES: c1(c([nH]nc1)C1CCN(C(=O)C(=O)c2cnccc2)CC1)c1ccccc1
• Canonical SMILES: O=C(C(=O)N1CCC(CC1)c1[nH]ncc1c1ccccc1)c1cccnc1
• InChI: InChI=1S/C21H20N4O2/c26-20(17-7-4-10-22-13-17)21(27)25-11-8-16(9-12-25)19-18(14-23-24-19)15-5-2-1-3-6-15/h1-7,10,13-14,16H,8-9,11-12H2,(H,23,24)
• InChIKey: ADPHPSMKTDGIEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]-2-(pyridin-3-yl)ethane-1,2-dione
• IUPAC传统名: 1-[4-(4-phenyl-2H-pyrazol-3-yl)piperidin-1-yl]-2-(pyridin-3-yl)ethane-1,2-dione
• 别名: 2-oxo-2-[4-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]-1-pyridin-3-ylethanone

理论计算性质

JChem

• Acid pKa: 14.28952
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9744102
• LogD (pH = 7.4): 1.9778267
• Log P: 1.9778705
• 摩尔折射率: 103.2781 cm^3
• 极化性: 40.201454 Å^3
• 极化表面积: 78.95 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: 1
• Log P: 1.89
• LOG S: -3.44
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 4