ethyl 1-{[2-(furan-2-yl)phenyl]methyl}-4-(oxan-2-ylmethyl)piperidine-4-carboxylate

• ChemBase编号: 710739
• 分子式: C25H33NO4
• 平均质量: 411.53382
• 单一同位素质量: 411.24095854
• SMILES: C1(C(=O)OCC)(CC2OCCCC2)CCN(Cc2c(c3occc3)cccc2)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)Cc1ccccc1c1ccco1)CC1CCCCO1
• InChI: InChI=1S/C25H33NO4/c1-2-28-24(27)25(18-21-9-5-6-16-29-21)12-14-26(15-13-25)19-20-8-3-4-10-22(20)23-11-7-17-30-23/h3-4,7-8,10-11,17,21H,2,5-6,9,12-16,18-19H2,1H3
• InChIKey: LFLXIFDCGKCJMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-{[2-(furan-2-yl)phenyl]methyl}-4-(oxan-2-ylmethyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-{[2-(furan-2-yl)phenyl]methyl}-4-(oxan-2-ylmethyl)piperidine-4-carboxylate
• 别名: ethyl 1-[2-(2-furyl)benzyl]-4-(tetrahydro-2H-pyran-2-ylmethyl)-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5240815
• LogD (pH = 7.4): 3.2891672
• Log P: 4.315091
• 摩尔折射率: 117.6215 cm^3
• 极化性: 47.29896 Å^3
• 极化表面积: 51.91 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: 5
• 质子供体: 0
• Log P: 4.78
• LOG S: -3.98
• 极化表面积: 51.91 Å^2
• 可自由旋转的化学键: 6