ethyl 3-[(2-fluorophenyl)methyl]-1-[2-(methoxycarbonyl)benzoyl]piperidine-3-carboxylate

• ChemBase编号: 406880
• 分子式: C24H26FNO5
• 平均质量: 427.4653432
• 单一同位素质量: 427.17950116
• SMILES: C1(CN(C(=O)c2c(C(=O)OC)cccc2)CCC1)(C(=O)OCC)Cc1c(F)cccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)c1ccccc1C(=O)OC)Cc1ccccc1F
• InChI: InChI=1S/C24H26FNO5/c1-3-31-23(29)24(15-17-9-4-7-12-20(17)25)13-8-14-26(16-24)21(27)18-10-5-6-11-19(18)22(28)30-2/h4-7,9-12H,3,8,13-16H2,1-2H3
• InChIKey: BHMAZXOLKYJWLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-[(2-fluorophenyl)methyl]-1-[2-(methoxycarbonyl)benzoyl]piperidine-3-carboxylate
• IUPAC传统名: ethyl 3-[(2-fluorophenyl)methyl]-1-[2-(methoxycarbonyl)benzoyl]piperidine-3-carboxylate
• 别名: ethyl 3-(2-fluorobenzyl)-1-[2-(methoxycarbonyl)benzoyl]-3-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.283524
• LogD (pH = 7.4): 4.283524
• Log P: 4.283524
• 摩尔折射率: 114.1141 cm^3
• 极化性: 43.49032 Å^3
• 极化表面积: 72.91 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.51
• LOG S: -4.5
• 极化表面积: 72.91 Å^2
• 可自由旋转的化学键: 5