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

• ChemBase编号: 662327
• 分子式: C25H30FN3O2
• 平均质量: 423.5230032
• 单一同位素质量: 423.23220544
• SMILES: c1(c(nn(c1)c1ccc(cc1)OC)c1cc(F)ccc1)CN1CCC(CC1)C(O)CC
• Canonical SMILES: CCC(C1CCN(CC1)Cc1cn(nc1c1cccc(c1)F)c1ccc(cc1)OC)O
• InChI: InChI=1S/C25H30FN3O2/c1-3-24(30)18-11-13-28(14-12-18)16-20-17-29(22-7-9-23(31-2)10-8-22)27-25(20)19-5-4-6-21(26)15-19/h4-10,15,17-18,24,30H,3,11-14,16H2,1-2H3
• InChIKey: LXRHZPIGVAAUCI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.955761
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7500621
• LogD (pH = 7.4): 3.470574
• Log P: 4.7363253
• 摩尔折射率: 121.8913 cm^3
• 极化性: 48.521736 Å^3
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.79
• LOG S: -5.31
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 5