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

• ChemBase编号: 611909
• 分子式: C23H26FN3O
• 平均质量: 379.4704432
• 单一同位素质量: 379.20599069
• SMILES: c1(c(nn(c1)c1cc(ccc1)C)c1cc(F)ccc1)CN1CC(O)(CCC1)C
• Canonical SMILES: Fc1cccc(c1)c1nn(cc1CN1CCCC(C1)(C)O)c1cccc(c1)C
• InChI: InChI=1S/C23H26FN3O/c1-17-6-3-9-21(12-17)27-15-19(14-26-11-5-10-23(2,28)16-26)22(25-27)18-7-4-8-20(24)13-18/h3-4,6-9,12-13,15,28H,5,10-11,14,16H2,1-2H3
• InChIKey: CTLFJPFVXAUAFG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.686581
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6674768
• LogD (pH = 7.4): 3.347752
• Log P: 4.7456994
• 摩尔折射率: 111.1259 cm^3
• 极化性: 44.1026 Å^3
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.19
• LOG S: -4.54
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 4