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

• ChemBase编号: 662899
• 分子式: C24H28FNO3
• 平均质量: 397.4824232
• 单一同位素质量: 397.20532198
• SMILES: C1(C(=O)OCC)(Cc2cc(F)ccc2)CCN(Cc2cc(C(=O)C)ccc2)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)Cc1cccc(c1)C(=O)C)Cc1cccc(c1)F
• InChI: InChI=1S/C24H28FNO3/c1-3-29-23(28)24(16-19-6-5-9-22(25)15-19)10-12-26(13-11-24)17-20-7-4-8-21(14-20)18(2)27/h4-9,14-15H,3,10-13,16-17H2,1-2H3
• InChIKey: JAROVEQMVXWKHR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.06052
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5705018
• LogD (pH = 7.4): 4.090805
• Log P: 4.3251915
• 摩尔折射率: 112.3165 cm^3
• 极化性: 43.28078 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: 4
• 质子供体: 0
• Log P: 4.23
• LOG S: -3.91
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 6