ethyl 1-(4-acetylbenzoyl)-3-(3-phenylpropyl)piperidine-3-carboxylate

• ChemBase编号: 333513
• 分子式: C26H31NO4
• 平均质量: 421.52864
• 单一同位素质量: 421.22530848
• SMILES: N1(C(=O)c2ccc(C(=O)C)cc2)CC(C(=O)OCC)(CCCc2ccccc2)CCC1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)c1ccc(cc1)C(=O)C)CCCc1ccccc1
• InChI: InChI=1S/C26H31NO4/c1-3-31-25(30)26(16-7-11-21-9-5-4-6-10-21)17-8-18-27(19-26)24(29)23-14-12-22(13-15-23)20(2)28/h4-6,9-10,12-15H,3,7-8,11,16-19H2,1-2H3
• InChIKey: LIMCVFGXINWPLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(4-acetylbenzoyl)-3-(3-phenylpropyl)piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-(4-acetylbenzoyl)-3-(3-phenylpropyl)piperidine-3-carboxylate
• 别名: ethyl 1-(4-acetylbenzoyl)-3-(3-phenylpropyl)-3-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 15.864984
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.58413
• LogD (pH = 7.4): 4.5841303
• Log P: 4.5841303
• 摩尔折射率: 121.4772 cm^3
• 极化性: 46.70491 Å^3
• 极化表面积: 63.68 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.88
• LOG S: -5.2
• 极化表面积: 63.68 Å^2
• 可自由旋转的化学键: 7