ethyl 3-[(2-fluorophenyl)methyl]-1-(oxane-4-carbonyl)piperidine-3-carboxylate

• ChemBase编号: 625952
• 分子式: C21H28FNO4
• 平均质量: 377.4497232
• 单一同位素质量: 377.2002366
• SMILES: C1(CN(C(=O)C2CCOCC2)CCC1)(C(=O)OCC)Cc1c(F)cccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)C1CCOCC1)Cc1ccccc1F
• InChI: InChI=1S/C21H28FNO4/c1-2-27-20(25)21(14-17-6-3-4-7-18(17)22)10-5-11-23(15-21)19(24)16-8-12-26-13-9-16/h3-4,6-7,16H,2,5,8-15H2,1H3
• InChIKey: ODEYBUAWZNJDDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-[(2-fluorophenyl)methyl]-1-(oxane-4-carbonyl)piperidine-3-carboxylate
• IUPAC传统名: ethyl 3-[(2-fluorophenyl)methyl]-1-(oxane-4-carbonyl)piperidine-3-carboxylate
• 别名: ethyl 3-(2-fluorobenzyl)-1-(tetrahydro-2H-pyran-4-ylcarbonyl)-3-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8468773
• LogD (pH = 7.4): 2.8468785
• Log P: 2.8468785
• 摩尔折射率: 100.169 cm^3
• 极化性: 38.85861 Å^3
• 极化表面积: 55.84 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: 2.39
• LOG S: -3.44
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 4