ethyl 1-cyclobutanecarbonyl-3-[(4-fluorophenyl)methyl]piperidine-3-carboxylate

• ChemBase编号: 730847
• 分子式: C20H26FNO3
• 平均质量: 347.4237432
• 单一同位素质量: 347.18967192
• SMILES: C1(CN(C(=O)C2CCC2)CCC1)(C(=O)OCC)Cc1ccc(F)cc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)C1CCC1)Cc1ccc(cc1)F
• InChI: InChI=1S/C20H26FNO3/c1-2-25-19(24)20(13-15-7-9-17(21)10-8-15)11-4-12-22(14-20)18(23)16-5-3-6-16/h7-10,16H,2-6,11-14H2,1H3
• InChIKey: JCORQYPMHSCFEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-cyclobutanecarbonyl-3-[(4-fluorophenyl)methyl]piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-cyclobutanecarbonyl-3-[(4-fluorophenyl)methyl]piperidine-3-carboxylate
• 别名: ethyl 1-(cyclobutylcarbonyl)-3-(4-fluorobenzyl)-3-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.6502368
• LogD (pH = 7.4): 3.6502376
• Log P: 3.6502378
• 摩尔折射率: 93.4185 cm^3
• 极化性: 36.303387 Å^3
• 极化表面积: 46.61 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: 3
• 质子供体: 0
• Log P: 3.67
• LOG S: -3.28
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 4