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

• ChemBase编号: 791889
• 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(c(cc2)OC)OC)CCC1)(C(=O)OCC)Cc1c(cc(cc1)F)F
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)c1ccc(c(c1)OC)OC)Cc1ccc(cc1F)F
• InChI: InChI=1S/C24H27F2NO5/c1-4-32-23(29)24(14-17-6-8-18(25)13-19(17)26)10-5-11-27(15-24)22(28)16-7-9-20(30-2)21(12-16)31-3/h6-9,12-13H,4-5,10-11,14-15H2,1-3H3
• InChIKey: VQXVOMXPHYOLDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-[(2,4-difluorophenyl)methyl]-1-(3,4-dimethoxybenzoyl)piperidine-3-carboxylate
• IUPAC传统名: ethyl 3-[(2,4-difluorophenyl)methyl]-1-(3,4-dimethoxybenzoyl)piperidine-3-carboxylate
• 别名: ethyl 3-(2,4-difluorobenzyl)-1-(3,4-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: 43.82867 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: 4.44
• LOG S: -3.92
• 极化表面积: 65.07 Å^2
• 可自由旋转的化学键: 4