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

• ChemBase编号: 435340
• 分子式: C23H25F2N3O2
• 平均质量: 413.4603064
• 单一同位素质量: 413.1914835
• SMILES: c1(c(C2CN(Cc3cc(cc(c3)OC)OC)CCC2)[nH]nc1)c1c(F)cccc1F
• Canonical SMILES: COc1cc(CN2CCCC(C2)c2[nH]ncc2c2c(F)cccc2F)cc(c1)OC
• InChI: InChI=1S/C23H25F2N3O2/c1-29-17-9-15(10-18(11-17)30-2)13-28-8-4-5-16(14-28)23-19(12-26-27-23)22-20(24)6-3-7-21(22)25/h3,6-7,9-12,16H,4-5,8,13-14H2,1-2H3,(H,26,27)
• InChIKey: PCUIPVABADUAKV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.243826
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9651853
• LogD (pH = 7.4): 2.6704104
• Log P: 3.9909067
• 摩尔折射率: 113.4248 cm^3
• 极化性: 43.796192 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: 4.53
• LOG S: -5.14
• 极化表面积: 50.38 Å^2
• 可自由旋转的化学键: 4