1-(1-{[3-(2-fluoro-4-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl}piperidin-4-yl)propan-1-ol

• ChemBase编号: 627801
• 分子式: C25H30FN3O2
• 平均质量: 423.5230032
• 单一同位素质量: 423.23220544
• SMILES: c1(c(nn(c1)c1ccccc1)c1c(cc(cc1)OC)F)CN1CCC(CC1)C(O)CC
• Canonical SMILES: CCC(C1CCN(CC1)Cc1cn(nc1c1ccc(cc1F)OC)c1ccccc1)O
• InChI: InChI=1S/C25H30FN3O2/c1-3-24(30)18-11-13-28(14-12-18)16-19-17-29(20-7-5-4-6-8-20)27-25(19)22-10-9-21(31-2)15-23(22)26/h4-10,15,17-18,24,30H,3,11-14,16H2,1-2H3
• InChIKey: AARDMVJETBIKCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{[3-(2-fluoro-4-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl}piperidin-4-yl)propan-1-ol
• IUPAC传统名: 1-(1-{[3-(2-fluoro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl}piperidin-4-yl)propan-1-ol
• 别名: 1-(1-{[3-(2-fluoro-4-methoxyphenyl)-1-phenyl-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): 2.0134616
• LogD (pH = 7.4): 3.7849035
• Log P: 4.7363253
• 摩尔折射率: 121.8913 cm^3
• 极化性: 48.52813 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: 4.62
• LOG S: -5.47
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 5