ethyl 4-[(2-chlorophenyl)methyl]-1-(2-methylfuran-3-carbonyl)piperidine-4-carboxylate

• ChemBase编号: 557011
• 分子式: C21H24ClNO4
• 平均质量: 389.87256
• 单一同位素质量: 389.13938593
• SMILES: c1(C(=O)N2CCC(C(=O)OCC)(Cc3c(Cl)cccc3)CC2)c(occ1)C
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C(=O)c1ccoc1C)Cc1ccccc1Cl
• InChI: InChI=1S/C21H24ClNO4/c1-3-26-20(25)21(14-16-6-4-5-7-18(16)22)9-11-23(12-10-21)19(24)17-8-13-27-15(17)2/h4-8,13H,3,9-12,14H2,1-2H3
• InChIKey: WLTMQQOZPBXTGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[(2-chlorophenyl)methyl]-1-(2-methylfuran-3-carbonyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 4-[(2-chlorophenyl)methyl]-1-(2-methylfuran-3-carbonyl)piperidine-4-carboxylate
• 别名: ethyl 4-(2-chlorobenzyl)-1-(2-methyl-3-furoyl)-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.9252894
• LogD (pH = 7.4): 3.9252894
• Log P: 3.9252894
• 摩尔折射率: 104.4943 cm^3
• 极化性: 39.90367 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: 3.66
• LOG S: -3.74
• 极化表面积: 59.75 Å^2
• 可自由旋转的化学键: 4