ethyl 4-[(4-chlorophenyl)methyl]-1-(2,5-dimethylfuran-3-carbonyl)piperidine-4-carboxylate

• ChemBase编号: 408454
• 分子式: C22H26ClNO4
• 平均质量: 403.89914
• 单一同位素质量: 403.155036
• SMILES: c1(C(=O)N2CCC(C(=O)OCC)(Cc3ccc(Cl)cc3)CC2)c(oc(c1)C)C
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C(=O)c1cc(oc1C)C)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C22H26ClNO4/c1-4-27-21(26)22(14-17-5-7-18(23)8-6-17)9-11-24(12-10-22)20(25)19-13-15(2)28-16(19)3/h5-8,13H,4,9-12,14H2,1-3H3
• InChIKey: SVRPPTDNIQCWON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[(4-chlorophenyl)methyl]-1-(2,5-dimethylfuran-3-carbonyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 4-[(4-chlorophenyl)methyl]-1-(2,5-dimethylfuran-3-carbonyl)piperidine-4-carboxylate
• 别名: ethyl 4-(4-chlorobenzyl)-1-(2,5-dimethyl-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): 4.1248507
• LogD (pH = 7.4): 4.1248507
• Log P: 4.1248507
• 摩尔折射率: 109.644 cm^3
• 极化性: 41.66116 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: 4.16
• LOG S: -4.87
• 极化表面积: 59.75 Å^2
• 可自由旋转的化学键: 4