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

• ChemBase编号: 501521
• 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(cc3OC)OC)OC)CCC2)[nH]nc1)c1cc(c(cc1)F)F
• Canonical SMILES: COc1cc(OC)c(c(c1)OC)CN1CCCC(C1)c1[nH]ncc1c1ccc(c(c1)F)F
• InChI: InChI=1S/C24H27F2N3O3/c1-30-17-10-22(31-2)19(23(11-17)32-3)14-29-8-4-5-16(13-29)24-18(12-27-28-24)15-6-7-20(25)21(26)9-15/h6-7,9-12,16H,4-5,8,13-14H2,1-3H3,(H,27,28)
• InChIKey: NGGUMROWKXXEBO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.344756
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1362647
• LogD (pH = 7.4): 2.9091961
• Log P: 3.8332353
• 摩尔折射率: 119.888 cm^3
• 极化性: 46.31237 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: 4.46
• LOG S: -5.74
• 极化表面积: 59.61 Å^2
• 可自由旋转的化学键: 4