3-[4-(2,6-difluorophenyl)-1H-pyrazol-5-yl]-1-[(3,4-dimethoxyphenyl)methyl]piperidine

• ChemBase编号: 833134
• 分子式: C23H25F2N3O2
• 平均质量: 413.4603064
• 单一同位素质量: 413.1914835
• SMILES: c1(c(C2CN(Cc3cc(c(cc3)OC)OC)CCC2)[nH]nc1)c1c(F)cccc1F
• Canonical SMILES: COc1cc(ccc1OC)CN1CCCC(C1)c1[nH]ncc1c1c(F)cccc1F
• InChI: InChI=1S/C23H25F2N3O2/c1-29-20-9-8-15(11-21(20)30-2)13-28-10-4-5-16(14-28)23-17(12-26-27-23)22-18(24)6-3-7-19(22)25/h3,6-9,11-12,16H,4-5,10,13-14H2,1-2H3,(H,26,27)
• InChIKey: KYLMIVWZCQBVGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(2,6-difluorophenyl)-1H-pyrazol-5-yl]-1-[(3,4-dimethoxyphenyl)methyl]piperidine
• IUPAC传统名: 3-[4-(2,6-difluorophenyl)-2H-pyrazol-3-yl]-1-[(3,4-dimethoxyphenyl)methyl]piperidine
• 别名: 3-[4-(2,6-difluorophenyl)-1H-pyrazol-5-yl]-1-(3,4-dimethoxybenzyl)piperidine

理论计算性质

JChem

• Acid pKa: 11.243868
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9555568
• LogD (pH = 7.4): 2.6566262
• Log P: 3.9909067
• 摩尔折射率: 113.4248 cm^3
• 极化性: 43.797657 Å^3
• 极化表面积: 50.38 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.18
• LOG S: -5.04
• 极化表面积: 50.38 Å^2
• 可自由旋转的化学键: 4