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

• ChemBase编号: 860383
• 分子式: C23H25F2N3O2
• 平均质量: 413.4603064
• 单一同位素质量: 413.1914835
• SMILES: c1(c(C2CN(Cc3c(cc(cc3)OC)OC)CCC2)[nH]nc1)c1c(cc(cc1)F)F
• Canonical SMILES: COc1cc(OC)ccc1CN1CCCC(C1)c1[nH]ncc1c1ccc(cc1F)F
• InChI: InChI=1S/C23H25F2N3O2/c1-29-18-7-5-15(22(11-18)30-2)13-28-9-3-4-16(14-28)23-20(12-26-27-23)19-8-6-17(24)10-21(19)25/h5-8,10-12,16H,3-4,9,13-14H2,1-2H3,(H,26,27)
• InChIKey: NPTDPTNEXCDRKH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.453896
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0131878
• LogD (pH = 7.4): 2.7367663
• Log P: 3.9909067
• 摩尔折射率: 113.4248 cm^3
• 极化性: 43.788452 Å^3
• 极化表面积: 50.38 Å^2
• 可自由旋转的化学键: 6
• 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: -5.17
• 极化表面积: 50.38 Å^2
• 可自由旋转的化学键: 4