1-{1-[3-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]piperidin-4-yl}piperidin-3-ol

• ChemBase编号: 485262
• 分子式: C20H25FN4O2
• 平均质量: 372.4365032
• 单一同位素质量: 372.19615428
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)F)C(=O)N1CCC(N2CC(O)CCC2)CC1
• Canonical SMILES: OC1CCCN(C1)C1CCN(CC1)C(=O)c1[nH]nc(c1)c1ccc(cc1)F
• InChI: InChI=1S/C20H25FN4O2/c21-15-5-3-14(4-6-15)18-12-19(23-22-18)20(27)24-10-7-16(8-11-24)25-9-1-2-17(26)13-25/h3-6,12,16-17,26H,1-2,7-11,13H2,(H,22,23)
• InChIKey: SZOVWGLHGOGKLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[3-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]piperidin-4-yl}piperidin-3-ol
• IUPAC传统名: 1-{1-[5-(4-fluorophenyl)-2H-pyrazole-3-carbonyl]piperidin-4-yl}piperidin-3-ol
• 别名: 1'-{[3-(4-fluorophenyl)-1H-pyrazol-5-yl]carbonyl}-1,4'-bipiperidin-3-ol

理论计算性质

JChem

• Acid pKa: 9.602377
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.8010148
• LogD (pH = 7.4): -0.294725
• Log P: 0.94329756
• 摩尔折射率: 102.4299 cm^3
• 极化性: 39.68454 Å^3
• 极化表面积: 72.46 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.33
• LOG S: -3.51
• 极化表面积: 72.46 Å^2
• 可自由旋转的化学键: 3