2-{4-[({[3-(2-chlorophenyl)-1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}amino)methyl]piperidin-1-yl}ethan-1-ol

• ChemBase编号: 516345
• 分子式: C24H28ClFN4O
• 平均质量: 442.9567232
• 单一同位素质量: 442.19356744
• SMILES: n1c(c(cn1c1ccc(cc1)F)CNCC1CCN(CC1)CCO)c1c(Cl)cccc1
• Canonical SMILES: OCCN1CCC(CC1)CNCc1cn(nc1c1ccccc1Cl)c1ccc(cc1)F
• InChI: InChI=1S/C24H28ClFN4O/c25-23-4-2-1-3-22(23)24-19(17-30(28-24)21-7-5-20(26)6-8-21)16-27-15-18-9-11-29(12-10-18)13-14-31/h1-8,17-18,27,31H,9-16H2
• InChIKey: WVZDZLBCZBTODV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[({[3-(2-chlorophenyl)-1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}amino)methyl]piperidin-1-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[({[3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazol-4-yl]methyl}amino)methyl]piperidin-1-yl}ethanol
• 别名: 2-{4-[({[3-(2-chlorophenyl)-1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}amino)methyl]-1-piperidinyl}ethanol

理论计算性质

JChem

• Acid pKa: 15.593256
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.2925663
• LogD (pH = 7.4): -0.026981514
• Log P: 4.1945405
• 摩尔折射率: 124.0145 cm^3
• 极化性: 49.39812 Å^3
• 极化表面积: 53.32 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 4.27
• LOG S: -4.67
• 极化表面积: 53.32 Å^2
• 可自由旋转的化学键: 8