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

• ChemBase编号: 339401
• 分子式: C24H27F2NO3
• 平均质量: 415.4728864
• 单一同位素质量: 415.19590017
• SMILES: C1(CN(C(=O)CCc2ccc(F)cc2)CCC1)(C(=O)OCC)Cc1ccc(F)cc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)CCc1ccc(cc1)F)Cc1ccc(cc1)F
• InChI: InChI=1S/C24H27F2NO3/c1-2-30-23(29)24(16-19-6-11-21(26)12-7-19)14-3-15-27(17-24)22(28)13-8-18-4-9-20(25)10-5-18/h4-7,9-12H,2-3,8,13-17H2,1H3
• InChIKey: WQRSDLUMGSKUAA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.847483
• LogD (pH = 7.4): 4.847483
• Log P: 4.847483
• 摩尔折射率: 110.9576 cm^3
• 极化性: 42.608227 Å^3
• 极化表面积: 46.61 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: 3
• 质子供体: 0
• Log P: 5.0
• LOG S: -5.83
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 6