ethyl 1-(cyclopent-1-ene-1-carbonyl)-3-[(2-fluorophenyl)methyl]piperidine-3-carboxylate

• ChemBase编号: 840976
• 分子式: C21H26FNO3
• 平均质量: 359.4344432
• 单一同位素质量: 359.18967192
• SMILES: C1(CN(C(=O)C2=CCCC2)CCC1)(C(=O)OCC)Cc1c(F)cccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)C1=CCCC1)Cc1ccccc1F
• InChI: InChI=1S/C21H26FNO3/c1-2-26-20(25)21(14-17-10-5-6-11-18(17)22)12-7-13-23(15-21)19(24)16-8-3-4-9-16/h5-6,8,10-11H,2-4,7,9,12-15H2,1H3
• InChIKey: WWGGFBRETAKTTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(cyclopent-1-ene-1-carbonyl)-3-[(2-fluorophenyl)methyl]piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-(cyclopent-1-ene-1-carbonyl)-3-[(2-fluorophenyl)methyl]piperidine-3-carboxylate
• 别名: ethyl 1-(1-cyclopenten-1-ylcarbonyl)-3-(2-fluorobenzyl)-3-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.9451919
• LogD (pH = 7.4): 3.945194
• Log P: 3.945194
• 摩尔折射率: 98.8954 cm^3
• 极化性: 37.89369 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: 4.75
• LOG S: -4.2
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 4