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

• ChemBase编号: 475964
• 分子式: C22H29NO4
• 平均质量: 371.46996
• 单一同位素质量: 371.20965841
• SMILES: c1(c2c(CN3CCC(C(=O)OCC)(CC3)CCOC)cccc2)occc1
• Canonical SMILES: COCCC1(CCN(CC1)Cc1ccccc1c1ccco1)C(=O)OCC
• InChI: InChI=1S/C22H29NO4/c1-3-26-21(24)22(12-16-25-2)10-13-23(14-11-22)17-18-7-4-5-8-19(18)20-9-6-15-27-20/h4-9,15H,3,10-14,16-17H2,1-2H3
• InChIKey: OASJVKVLPSVSCV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.5882013
• LogD (pH = 7.4): 2.3498116
• Log P: 3.404958
• 摩尔折射率: 105.8093 cm^3
• 极化性: 42.499878 Å^3
• 极化表面积: 51.91 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: 5
• 质子供体: 0
• Log P: 3.82
• LOG S: -3.12
• 极化表面积: 51.91 Å^2
• 可自由旋转的化学键: 6