ethyl 4-[(2-chlorophenyl)methyl]-1-(5-methoxyfuran-2-carbonyl)piperidine-4-carboxylate

• ChemBase编号: 517318
• 分子式: C21H24ClNO5
• 平均质量: 405.87196
• 单一同位素质量: 405.13430055
• SMILES: c1(C(=O)N2CCC(C(=O)OCC)(Cc3c(Cl)cccc3)CC2)oc(cc1)OC
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C(=O)c1ccc(o1)OC)Cc1ccccc1Cl
• InChI: InChI=1S/C21H24ClNO5/c1-3-27-20(25)21(14-15-6-4-5-7-16(15)22)10-12-23(13-11-21)19(24)17-8-9-18(26-2)28-17/h4-9H,3,10-14H2,1-2H3
• InChIKey: ADBPHAMZHVSXGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[(2-chlorophenyl)methyl]-1-(5-methoxyfuran-2-carbonyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 4-[(2-chlorophenyl)methyl]-1-(5-methoxyfuran-2-carbonyl)piperidine-4-carboxylate
• 别名: ethyl 4-(2-chlorobenzyl)-1-(5-methoxy-2-furoyl)-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.577349
• LogD (pH = 7.4): 3.577349
• Log P: 3.577349
• 摩尔折射率: 104.9386 cm^3
• 极化性: 40.692947 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: 3.38
• LOG S: -4.26
• 极化表面积: 68.98 Å^2
• 可自由旋转的化学键: 4