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

• ChemBase编号: 784064
• 分子式: C21H23F2NO4
• 平均质量: 391.4084264
• 单一同位素质量: 391.15951466
• SMILES: C1(CN(C(=O)c2c(cco2)C)CCC1)(C(=O)OCC)Cc1c(cc(cc1)F)F
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)c1occc1C)Cc1ccc(cc1F)F
• InChI: InChI=1S/C21H23F2NO4/c1-3-27-20(26)21(12-15-5-6-16(22)11-17(15)23)8-4-9-24(13-21)19(25)18-14(2)7-10-28-18/h5-7,10-11H,3-4,8-9,12-13H2,1-2H3
• InChIKey: COWZYJVIEMKWLI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.9964173
• LogD (pH = 7.4): 3.9964173
• Log P: 3.9964173
• 摩尔折射率: 99.7373 cm^3
• 极化性: 37.459133 Å^3
• 极化表面积: 59.75 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: 4
• 质子供体: 0
• Log P: 4.22
• LOG S: -3.98
• 极化表面积: 59.75 Å^2
• 可自由旋转的化学键: 4