ethyl 1-(5-methoxyfuran-2-carbonyl)-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate

• ChemBase编号: 699674
• 分子式: C22H27NO5
• 平均质量: 385.45348
• 单一同位素质量: 385.18892297
• SMILES: C1(CN(C(=O)c2oc(cc2)OC)CCC1)(C(=O)OCC)Cc1c(C)cccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)c1ccc(o1)OC)Cc1ccccc1C
• InChI: InChI=1S/C22H27NO5/c1-4-27-21(25)22(14-17-9-6-5-8-16(17)2)12-7-13-23(15-22)20(24)18-10-11-19(26-3)28-18/h5-6,8-11H,4,7,12-15H2,1-3H3
• InChIKey: OBHLLGPLVKBBBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(5-methoxyfuran-2-carbonyl)-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-(5-methoxyfuran-2-carbonyl)-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate
• 别名: ethyl 1-(5-methoxy-2-furoyl)-3-(2-methylbenzyl)-3-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.642633
• LogD (pH = 7.4): 3.642633
• Log P: 3.642633
• 摩尔折射率: 105.021 cm^3
• 极化性: 40.545208 Å^3
• 极化表面积: 68.98 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.1
• LOG S: -2.62
• 极化表面积: 68.98 Å^2
• 可自由旋转的化学键: 4