ethyl 3-[(2,4-difluorophenyl)methyl]-1-[(2-hydroxy-3-methoxyphenyl)methyl]piperidine-3-carboxylate

• ChemBase编号: 316829
• 分子式: C23H27F2NO4
• 平均质量: 419.4615864
• 单一同位素质量: 419.19081479
• SMILES: C1(C(=O)OCC)(Cc2c(cc(cc2)F)F)CN(Cc2c(c(OC)ccc2)O)CCC1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)Cc1cccc(c1O)OC)Cc1ccc(cc1F)F
• InChI: InChI=1S/C23H27F2NO4/c1-3-30-22(28)23(13-16-8-9-18(24)12-19(16)25)10-5-11-26(15-23)14-17-6-4-7-20(29-2)21(17)27/h4,6-9,12,27H,3,5,10-11,13-15H2,1-2H3
• InChIKey: IVMZQFMGAPFRSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-[(2,4-difluorophenyl)methyl]-1-[(2-hydroxy-3-methoxyphenyl)methyl]piperidine-3-carboxylate
• IUPAC传统名: ethyl 3-[(2,4-difluorophenyl)methyl]-1-[(2-hydroxy-3-methoxyphenyl)methyl]piperidine-3-carboxylate
• 别名: ethyl 3-(2,4-difluorobenzyl)-1-(2-hydroxy-3-methoxybenzyl)-3-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 8.517361
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5138146
• LogD (pH = 7.4): 3.172007
• Log P: 4.10315
• 摩尔折射率: 110.4202 cm^3
• 极化性: 42.385994 Å^3
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.85
• LOG S: -3.64
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 5