ethyl 1-(cyclohex-3-ene-1-carbonyl)-4-(3-phenylpropyl)piperidine-4-carboxylate

• ChemBase编号: 676427
• 分子式: C24H33NO3
• 平均质量: 383.52372
• 单一同位素质量: 383.24604392
• SMILES: N1(C(=O)C2CC=CCC2)CCC(C(=O)OCC)(CC1)CCCc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCCc2ccccc2)CCN(CC1)C(=O)C1CCC=CC1
• InChI: InChI=1S/C24H33NO3/c1-2-28-23(27)24(15-9-12-20-10-5-3-6-11-20)16-18-25(19-17-24)22(26)21-13-7-4-8-14-21/h3-7,10-11,21H,2,8-9,12-19H2,1H3
• InChIKey: JGBNNUIXGYXZRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(cyclohex-3-ene-1-carbonyl)-4-(3-phenylpropyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-(cyclohex-3-ene-1-carbonyl)-4-(3-phenylpropyl)piperidine-4-carboxylate
• 别名: ethyl 1-(3-cyclohexen-1-ylcarbonyl)-4-(3-phenylpropyl)-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.76798
• LogD (pH = 7.4): 4.767981
• Log P: 4.767981
• 摩尔折射率: 112.8767 cm^3
• 极化性: 43.676456 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: 3
• 质子供体: 0
• Log P: 3.91
• LOG S: -5.08
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 6