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

• ChemBase编号: 498120
• 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)CN2CCC(CC2)O)CC1)c1cc(F)ccc1
• Canonical SMILES: OC1CCN(CC1)CC(=O)N1CCC(CC1)c1[nH]ncc1c1cccc(c1)F
• InChI: InChI=1S/C21H27FN4O2/c22-17-3-1-2-16(12-17)19-13-23-24-21(19)15-4-10-26(11-5-15)20(28)14-25-8-6-18(27)7-9-25/h1-3,12-13,15,18,27H,4-11,14H2,(H,23,24)
• InChIKey: NJCYHKQTSLQEQV-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-(4-hydroxypiperidin-1-yl)ethan-1-one
• IUPAC传统名: 1-{4-[4-(3-fluorophenyl)-2H-pyrazol-3-yl]piperidin-1-yl}-2-(4-hydroxypiperidin-1-yl)ethanone
• 别名: 1-(2-{4-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-2-oxoethyl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.955853
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.0778316
• LogD (pH = 7.4): 0.52414167
• Log P: 0.8339698
• 摩尔折射率: 107.1927 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: 1.75
• LOG S: -3.51
• 极化表面积: 72.46 Å^2
• 可自由旋转的化学键: 4