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

• ChemBase编号: 684436
• 分子式: C21H27FN4O2
• 平均质量: 386.4630832
• 单一同位素质量: 386.21180434
• SMILES: c1(c(c2ccc(cc2)F)cn[nH]1)C1CN(C(=O)CN2CCC(CC2)O)CCC1
• Canonical SMILES: OC1CCN(CC1)CC(=O)N1CCCC(C1)c1[nH]ncc1c1ccc(cc1)F
• InChI: InChI=1S/C21H27FN4O2/c22-17-5-3-15(4-6-17)19-12-23-24-21(19)16-2-1-9-26(13-16)20(28)14-25-10-7-18(27)8-11-25/h3-6,12,16,18,27H,1-2,7-11,13-14H2,(H,23,24)
• InChIKey: WEWDBBRUNJDUFG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.307352
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.98809314
• LogD (pH = 7.4): 0.5904785
• Log P: 0.8755265
• 摩尔折射率: 107.0939 cm^3
• 极化性: 41.72943 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: 1.68
• LOG S: -3.45
• 极化表面积: 72.46 Å^2
• 可自由旋转的化学键: 4