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

• ChemBase编号: 836237
• 分子式: C20H21F2NO4
• 平均质量: 377.3818464
• 单一同位素质量: 377.1438646
• SMILES: C1(CN(C(=O)c2cocc2)CCC1)(C(=O)OCC)Cc1c(cc(cc1)F)F
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)c1cocc1)Cc1ccc(cc1F)F
• InChI: InChI=1S/C20H21F2NO4/c1-2-27-19(25)20(11-14-4-5-16(21)10-17(14)22)7-3-8-23(13-20)18(24)15-6-9-26-12-15/h4-6,9-10,12H,2-3,7-8,11,13H2,1H3
• InChIKey: COHWZCBECJHGEF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.5629947
• LogD (pH = 7.4): 3.5629947
• Log P: 3.5629947
• 摩尔折射率: 94.8186 cm^3
• 极化性: 35.705967 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: 3.72
• LOG S: -3.49
• 极化表面积: 59.75 Å^2
• 可自由旋转的化学键: 4