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

• ChemBase编号: 520921
• 分子式: C26H32FN3O2
• 平均质量: 437.5495832
• 单一同位素质量: 437.2478555
• SMILES: n1(nc(c(c1)CN1CCC(CC1)C(O)CC)c1cc(c(cc1)OC)F)c1c(C)cccc1
• Canonical SMILES: CCC(C1CCN(CC1)Cc1cn(nc1c1ccc(c(c1)F)OC)c1ccccc1C)O
• InChI: InChI=1S/C26H32FN3O2/c1-4-24(31)19-11-13-29(14-12-19)16-21-17-30(23-8-6-5-7-18(23)2)28-26(21)20-9-10-25(32-3)22(27)15-20/h5-10,15,17,19,24,31H,4,11-14,16H2,1-3H3
• InChIKey: LKABCNPORWJEDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}piperidin-4-yl)propan-1-ol
• IUPAC传统名: 1-(1-{[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)pyrazol-4-yl]methyl}piperidin-4-yl)propan-1-ol
• 别名: 1-(1-{[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)-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): 2.2971125
• LogD (pH = 7.4): 4.0287046
• Log P: 5.249747
• 摩尔折射率: 126.9325 cm^3
• 极化性: 50.287876 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: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.92
• LOG S: -5.72
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 5