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

• ChemBase编号: 751692
• 分子式: C21H27FN4O2
• 平均质量: 386.4630832
• 单一同位素质量: 386.21180434
• SMILES: c1(c([nH]nc1)C1CCN(C(=O)CN2CC(O)CCC2)CC1)c1cc(F)ccc1
• Canonical SMILES: OC1CCCN(C1)CC(=O)N1CCC(CC1)c1[nH]ncc1c1cccc(c1)F
• InChI: InChI=1S/C21H27FN4O2/c22-17-4-1-3-16(11-17)19-12-23-24-21(19)15-6-9-26(10-7-15)20(28)14-25-8-2-5-18(27)13-25/h1,3-4,11-12,15,18,27H,2,5-10,13-14H2,(H,23,24)
• InChIKey: DZWOHJPVXHWQDJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.931463
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.71558684
• LogD (pH = 7.4): 0.9282431
• Log P: 1.2913727
• 摩尔折射率: 106.9719 cm^3
• 极化性: 41.732265 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: 2.32
• LOG S: -4.0
• 极化表面积: 72.46 Å^2
• 可自由旋转的化学键: 4