ethyl 1-(furan-3-carbonyl)-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate

• ChemBase编号: 818915
• 分子式: C21H25NO4
• 平均质量: 355.4275
• 单一同位素质量: 355.17835829
• SMILES: C1(CN(C(=O)c2cocc2)CCC1)(C(=O)OCC)Cc1c(C)cccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)c1ccoc1)Cc1ccccc1C
• InChI: InChI=1S/C21H25NO4/c1-3-26-20(24)21(13-17-8-5-4-7-16(17)2)10-6-11-22(15-21)19(23)18-9-12-25-14-18/h4-5,7-9,12,14H,3,6,10-11,13,15H2,1-2H3
• InChIKey: QMBGRQOLJHIGCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(furan-3-carbonyl)-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-(furan-3-carbonyl)-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate
• 别名: ethyl 1-(3-furoyl)-3-(2-methylbenzyl)-3-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.791012
• LogD (pH = 7.4): 3.7910123
• Log P: 3.7910123
• 摩尔折射率: 99.427 cm^3
• 极化性: 38.005466 Å^3
• 极化表面积: 59.75 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.88
• LOG S: -2.9
• 极化表面积: 59.75 Å^2
• 可自由旋转的化学键: 4