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

• ChemBase编号: 635155
• 分子式: C23H26FNO3
• 平均质量: 383.4558432
• 单一同位素质量: 383.18967192
• SMILES: C1(CN(C(=O)c2cc(ccc2)C)CCC1)(C(=O)OCC)Cc1ccc(F)cc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)c1cccc(c1)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C23H26FNO3/c1-3-28-22(27)23(15-18-8-10-20(24)11-9-18)12-5-13-25(16-23)21(26)19-7-4-6-17(2)14-19/h4,6-11,14H,3,5,12-13,15-16H2,1-2H3
• InChIKey: OCNKPJJXUMJKFP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.7934685
• LogD (pH = 7.4): 4.7934685
• Log P: 4.7934685
• 摩尔折射率: 107.13 cm^3
• 极化性: 40.78729 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: 4.9
• LOG S: -4.56
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 4