ethyl 3-[(2,4-difluorophenyl)methyl]-1-(3,5-dimethoxybenzoyl)piperidine-3-carboxylate

• ChemBase编号: 475219
• 分子式: C24H27F2NO5
• 平均质量: 447.4716864
• 单一同位素质量: 447.18572941
• SMILES: C1(CN(C(=O)c2cc(cc(c2)OC)OC)CCC1)(C(=O)OCC)Cc1c(cc(cc1)F)F
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)c1cc(OC)cc(c1)OC)Cc1ccc(cc1F)F
• InChI: InChI=1S/C24H27F2NO5/c1-4-32-23(29)24(14-16-6-7-18(25)12-21(16)26)8-5-9-27(15-24)22(28)17-10-19(30-2)13-20(11-17)31-3/h6-7,10-13H,4-5,8-9,14-15H2,1-3H3
• InChIKey: SAQVOICEHFTSAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-[(2,4-difluorophenyl)methyl]-1-(3,5-dimethoxybenzoyl)piperidine-3-carboxylate
• IUPAC传统名: ethyl 3-[(2,4-difluorophenyl)methyl]-1-(3,5-dimethoxybenzoyl)piperidine-3-carboxylate
• 别名: ethyl 3-(2,4-difluorobenzyl)-1-(3,5-dimethoxybenzoyl)-3-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.1074066
• LogD (pH = 7.4): 4.1074066
• Log P: 4.1074066
• 摩尔折射率: 115.2316 cm^3
• 极化性: 43.82783 Å^3
• 极化表面积: 65.07 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: 0
• Log P: 4.79
• LOG S: -4.1
• 极化表面积: 65.07 Å^2
• 可自由旋转的化学键: 4