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

• ChemBase编号: 656362
• 分子式: C25H31FN4O
• 平均质量: 422.5382432
• 单一同位素质量: 422.24818985
• SMILES: n1n(cc(c1c1ccc(cc1)F)CNCC1CCN(CC1)CCO)c1ccc(cc1)C
• Canonical SMILES: OCCN1CCC(CC1)CNCc1cn(nc1c1ccc(cc1)F)c1ccc(cc1)C
• InChI: InChI=1S/C25H31FN4O/c1-19-2-8-24(9-3-19)30-18-22(25(28-30)21-4-6-23(26)7-5-21)17-27-16-20-10-12-29(13-11-20)14-15-31/h2-9,18,20,27,31H,10-17H2,1H3
• InChIKey: BVORMTXTNBXTKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[({[3-(4-fluorophenyl)-1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}amino)methyl]piperidin-1-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[({[3-(4-fluorophenyl)-1-(4-methylphenyl)pyrazol-4-yl]methyl}amino)methyl]piperidin-1-yl}ethanol
• 别名: 2-{4-[({[3-(4-fluorophenyl)-1-(4-methylphenyl)-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): -2.383337
• LogD (pH = 7.4): -0.119533546
• Log P: 4.103917
• 摩尔折射率: 124.2509 cm^3
• 极化性: 49.31133 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: 4.02
• LOG S: -4.79
• 极化表面积: 53.32 Å^2
• 可自由旋转的化学键: 8