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

• ChemBase编号: 694971
• 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)(Cc2ccc(cc2)OC)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C(=O)CC1=CCCCC1)Cc1ccc(cc1)OC
• InChI: InChI=1S/C24H33NO4/c1-3-29-23(27)24(18-20-9-11-21(28-2)12-10-20)13-15-25(16-14-24)22(26)17-19-7-5-4-6-8-19/h7,9-12H,3-6,8,13-18H2,1-2H3
• InChIKey: RVRWOLPGYMYCDH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.8661158
• LogD (pH = 7.4): 3.8661163
• Log P: 3.8661163
• 摩尔折射率: 114.4464 cm^3
• 极化性: 44.42492 Å^3
• 极化表面积: 55.84 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: 4
• 质子供体: 0
• Log P: 3.74
• LOG S: -3.99
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 5