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

• ChemBase编号: 423334
• 分子式: C24H27F2N3O3
• 平均质量: 443.4862864
• 单一同位素质量: 443.20204818
• SMILES: c1(c(C2CN(Cc3c(cc(c(c3)OC)OC)OC)CCC2)[nH]nc1)c1c(F)cccc1F
• Canonical SMILES: COc1cc(OC)c(cc1CN1CCCC(C1)c1[nH]ncc1c1c(F)cccc1F)OC
• InChI: InChI=1S/C24H27F2N3O3/c1-30-20-11-22(32-3)21(31-2)10-16(20)14-29-9-5-6-15(13-29)24-17(12-27-28-24)23-18(25)7-4-8-19(23)26/h4,7-8,10-12,15H,5-6,9,13-14H2,1-3H3,(H,27,28)
• InChIKey: CPXVGGLKMWAMCQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.243059
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1207078
• LogD (pH = 7.4): 2.8927815
• Log P: 3.8332353
• 摩尔折射率: 119.888 cm^3
• 极化性: 46.327827 Å^3
• 极化表面积: 59.61 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: 5
• 质子供体: 1
• Log P: 4.18
• LOG S: -5.27
• 极化表面积: 59.61 Å^2
• 可自由旋转的化学键: 4