ethyl 1-(4-ethenylbenzoyl)-4-(2-phenylethyl)piperidine-4-carboxylate

• ChemBase编号: 554700
• 分子式: C25H29NO3
• 平均质量: 391.50266
• 单一同位素质量: 391.21474379
• SMILES: C(=O)(N1CCC(C(=O)OCC)(CC1)CCc1ccccc1)c1ccc(C=C)cc1
• Canonical SMILES: CCOC(=O)C1(CCc2ccccc2)CCN(CC1)C(=O)c1ccc(cc1)C=C
• InChI: InChI=1S/C25H29NO3/c1-3-20-10-12-22(13-11-20)23(27)26-18-16-25(17-19-26,24(28)29-4-2)15-14-21-8-6-5-7-9-21/h3,5-13H,1,4,14-19H2,2H3
• InChIKey: NHNOEQQZYLMGKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(4-ethenylbenzoyl)-4-(2-phenylethyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-(4-ethenylbenzoyl)-4-(2-phenylethyl)piperidine-4-carboxylate
• 别名: ethyl 4-(2-phenylethyl)-1-(4-vinylbenzoyl)-4-piperidinecarboxylate

理论计算性质

JChem

• 极化性: 44.728302 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: false
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 5.1627083
• LogD (pH = 7.4): 5.1627088
• Log P: 5.1627088
• 摩尔折射率: 116.3137 cm^3

Provided by Chembridge

• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 0
• Log P: 4.38
• LOG S: -6.15