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

• ChemBase编号: 359386
• 分子式: C20H22ClNO4
• 平均质量: 375.84598
• 单一同位素质量: 375.12373587
• SMILES: C(=O)(c1cocc1)N1CCC(C(=O)OCC)(Cc2ccc(Cl)cc2)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C(=O)c1cocc1)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C20H22ClNO4/c1-2-26-19(24)20(13-15-3-5-17(21)6-4-15)8-10-22(11-9-20)18(23)16-7-12-25-14-16/h3-7,12,14H,2,8-11,13H2,1H3
• InChIKey: WQYMLQXUIANJCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[(4-chlorophenyl)methyl]-1-(furan-3-carbonyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 4-[(4-chlorophenyl)methyl]-1-(furan-3-carbonyl)piperidine-4-carboxylate
• 别名: ethyl 4-(4-chlorobenzyl)-1-(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): 3.725728
• LogD (pH = 7.4): 3.725728
• Log P: 3.725728
• 摩尔折射率: 99.3446 cm^3
• 极化性: 38.140102 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: 3.16
• LOG S: -3.61
• 极化表面积: 59.75 Å^2
• 可自由旋转的化学键: 4