ethyl 1-[2-(cyclohex-1-en-1-yl)acetyl]-4-(3-phenylpropyl)piperidine-4-carboxylate

• ChemBase编号: 453509
• 分子式: C25H35NO3
• 平均质量: 397.5503
• 单一同位素质量: 397.26169399
• SMILES: N1(C(=O)CC2=CCCCC2)CCC(C(=O)OCC)(CC1)CCCc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCCc2ccccc2)CCN(CC1)C(=O)CC1=CCCCC1
• InChI: InChI=1S/C25H35NO3/c1-2-29-24(28)25(15-9-14-21-10-5-3-6-11-21)16-18-26(19-17-25)23(27)20-22-12-7-4-8-13-22/h3,5-6,10-12H,2,4,7-9,13-20H2,1H3
• InChIKey: WVUBEAIMGWRDFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[2-(cyclohex-1-en-1-yl)acetyl]-4-(3-phenylpropyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-[2-(cyclohex-1-en-1-yl)acetyl]-4-(3-phenylpropyl)piperidine-4-carboxylate
• 别名: ethyl 1-(1-cyclohexen-1-ylacetyl)-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): 4.9129243
• LogD (pH = 7.4): 4.912925
• Log P: 4.912925
• 摩尔折射率: 117.1852 cm^3
• 极化性: 45.519684 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: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.73
• LOG S: -6.34
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 7