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

• ChemBase编号: 396476
• 分子式: C23H26FNO4
• 平均质量: 399.4552432
• 单一同位素质量: 399.18458654
• SMILES: C1(CN(C(=O)c2ccc(cc2)OC)CCC1)(C(=O)OCC)Cc1ccc(F)cc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)c1ccc(cc1)OC)Cc1ccc(cc1)F
• InChI: InChI=1S/C23H26FNO4/c1-3-29-22(27)23(15-17-5-9-19(24)10-6-17)13-4-14-25(16-23)21(26)18-7-11-20(28-2)12-8-18/h5-12H,3-4,13-16H2,1-2H3
• InChIKey: LBFNEJBVZBFWOA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.122376
• LogD (pH = 7.4): 4.122376
• Log P: 4.122376
• 摩尔折射率: 108.552 cm^3
• 极化性: 41.558243 Å^3
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.62
• LOG S: -3.85
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 4