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

• ChemBase编号: 325094
• 分子式: C24H33NO4
• 平均质量: 399.52312
• 单一同位素质量: 399.24095854
• SMILES: N1(C(=O)CC2=CCCCC2)CCC(C(=O)OCC)(CC1)CCOc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCOc2ccccc2)CCN(CC1)C(=O)CC1=CCCCC1
• InChI: InChI=1S/C24H33NO4/c1-2-28-23(27)24(15-18-29-21-11-7-4-8-12-21)13-16-25(17-14-24)22(26)19-20-9-5-3-6-10-20/h4,7-9,11-12H,2-3,5-6,10,13-19H2,1H3
• InChIKey: LRJZOQQOZBHBTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[2-(cyclohex-1-en-1-yl)acetyl]-4-(2-phenoxyethyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-[2-(cyclohex-1-en-1-yl)acetyl]-4-(2-phenoxyethyl)piperidine-4-carboxylate
• 别名: ethyl 1-(1-cyclohexen-1-ylacetyl)-4-(2-phenoxyethyl)-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.787456
• LogD (pH = 7.4): 3.7874568
• Log P: 3.7874568
• 摩尔折射率: 114.0768 cm^3
• 极化性: 44.427643 Å^3
• 极化表面积: 55.84 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: 4.03
• LOG S: -4.93
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 7