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

• ChemBase编号: 314683
• 分子式: C24H27F2N3O3
• 平均质量: 443.4862864
• 单一同位素质量: 443.20204818
• SMILES: c1(c(C2CN(Cc3c(c(c(cc3)OC)OC)OC)CCC2)[nH]nc1)c1c(cc(cc1)F)F
• Canonical SMILES: COc1c(ccc(c1OC)OC)CN1CCCC(C1)c1[nH]ncc1c1ccc(cc1F)F
• InChI: InChI=1S/C24H27F2N3O3/c1-30-21-9-6-16(23(31-2)24(21)32-3)14-29-10-4-5-15(13-29)22-19(12-27-28-22)18-8-7-17(25)11-20(18)26/h6-9,11-12,15H,4-5,10,13-14H2,1-3H3,(H,27,28)
• InChIKey: HDAOXWFFMWZTCW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.453893
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0399954
• LogD (pH = 7.4): 2.8048925
• Log P: 3.8332353
• 摩尔折射率: 119.888 cm^3
• 极化性: 46.32234 Å^3
• 极化表面积: 59.61 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.83
• LOG S: -5.44
• 极化表面积: 59.61 Å^2
• 可自由旋转的化学键: 4