1-(1-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}piperidin-4-yl)-3-methylbutan-1-ol

• ChemBase编号: 670870
• 分子式: C20H28FN3O
• 平均质量: 345.4542232
• 单一同位素质量: 345.22164075
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)F)CN1CCC(C(CC(C)C)O)CC1
• Canonical SMILES: OC(C1CCN(CC1)Cc1c[nH]nc1c1ccc(cc1)F)CC(C)C
• InChI: InChI=1S/C20H28FN3O/c1-14(2)11-19(25)15-7-9-24(10-8-15)13-17-12-22-23-20(17)16-3-5-18(21)6-4-16/h3-6,12,14-15,19,25H,7-11,13H2,1-2H3,(H,22,23)
• InChIKey: KWQYMFMBKFHONV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}piperidin-4-yl)-3-methylbutan-1-ol
• IUPAC传统名: 1-(1-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}piperidin-4-yl)-3-methylbutan-1-ol
• 别名: 1-(1-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}piperidin-4-yl)-3-methylbutan-1-ol

理论计算性质

JChem

• Acid pKa: 14.366146
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.88743633
• LogD (pH = 7.4): 2.617874
• Log P: 3.8439498
• 摩尔折射率: 99.9034 cm^3
• 极化性: 39.406227 Å^3
• 极化表面积: 52.15 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.55
• LOG S: -3.74
• 极化表面积: 52.15 Å^2
• 可自由旋转的化学键: 6