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

• ChemBase编号: 601817
• 分子式: C26H31NO3
• 平均质量: 405.52924
• 单一同位素质量: 405.23039386
• SMILES: C(=O)(N1CCC(C(=O)OCC)(CC1)CCCc1ccccc1)c1ccc(C=C)cc1
• Canonical SMILES: CCOC(=O)C1(CCCc2ccccc2)CCN(CC1)C(=O)c1ccc(cc1)C=C
• InChI: InChI=1S/C26H31NO3/c1-3-21-12-14-23(15-13-21)24(28)27-19-17-26(18-20-27,25(29)30-4-2)16-8-11-22-9-6-5-7-10-22/h3,5-7,9-10,12-15H,1,4,8,11,16-20H2,2H3
• InChIKey: LDBITXFHEXWXEA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 5.607277
• LogD (pH = 7.4): 5.6072774
• Log P: 5.6072774
• 摩尔折射率: 120.9147 cm^3
• 极化性: 46.495632 Å^3
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.91
• LOG S: -6.88
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 7