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

• ChemBase编号: 496184
• 分子式: C24H26ClNO4
• 平均质量: 427.92054
• 单一同位素质量: 427.155036
• SMILES: C1(C(=O)N2CCC(C(=O)OCC)(Cc3ccc(Cl)cc3)CC2)Oc2c(C1)cccc2
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C(=O)C1Cc2c(O1)cccc2)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C24H26ClNO4/c1-2-29-23(28)24(16-17-7-9-19(25)10-8-17)11-13-26(14-12-24)22(27)21-15-18-5-3-4-6-20(18)30-21/h3-10,21H,2,11-16H2,1H3
• InChIKey: ONHRGYNNRWSOQA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.694198
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.5000563
• LogD (pH = 7.4): 4.5000563
• Log P: 4.5000563
• 摩尔折射率: 115.1777 cm^3
• 极化性: 45.08436 Å^3
• 极化表面积: 55.84 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: 4.24
• LOG S: -4.17
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 4