ethyl 3-[(2,4-difluorophenyl)methyl]-1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidine-3-carboxylate

• ChemBase编号: 759973
• 分子式: C24H25F2NO5
• 平均质量: 445.4558064
• 单一同位素质量: 445.17007935
• SMILES: C1(CN(C(=O)c2cc3c(OCCO3)cc2)CCC1)(C(=O)OCC)Cc1c(cc(cc1)F)F
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)c1ccc2c(c1)OCCO2)Cc1ccc(cc1F)F
• InChI: InChI=1S/C24H25F2NO5/c1-2-30-23(29)24(14-17-4-6-18(25)13-19(17)26)8-3-9-27(15-24)22(28)16-5-7-20-21(12-16)32-11-10-31-20/h4-7,12-13H,2-3,8-11,14-15H2,1H3
• InChIKey: HOLIFMBWQJRIOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-[(2,4-difluorophenyl)methyl]-1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidine-3-carboxylate
• IUPAC传统名: ethyl 3-[(2,4-difluorophenyl)methyl]-1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidine-3-carboxylate
• 别名: ethyl 3-(2,4-difluorobenzyl)-1-(2,3-dihydro-1,4-benzodioxin-6-ylcarbonyl)-3-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.9358816
• LogD (pH = 7.4): 3.9358816
• Log P: 3.9358816
• 摩尔折射率: 113.2626 cm^3
• 极化性: 43.117718 Å^3
• 极化表面积: 65.07 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.71
• LOG S: -4.3
• 极化表面积: 65.07 Å^2
• 可自由旋转的化学键: 4