ethyl 4-[(4-chlorophenyl)methyl]-1-(5-methoxy-5-oxopentanoyl)piperidine-4-carboxylate

• ChemBase编号: 467021
• 分子式: C21H28ClNO5
• 平均质量: 409.90372
• 单一同位素质量: 409.16560068
• SMILES: C1(C(=O)OCC)(Cc2ccc(Cl)cc2)CCN(C(=O)CCCC(=O)OC)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C(=O)CCCC(=O)OC)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C21H28ClNO5/c1-3-28-20(26)21(15-16-7-9-17(22)10-8-16)11-13-23(14-12-21)18(24)5-4-6-19(25)27-2/h7-10H,3-6,11-15H2,1-2H3
• InChIKey: IWLSXCAHLSHSJB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 7.4): 3.1466336
• Log P: 3.1466336
• 摩尔折射率: 106.4241 cm^3
• 极化性: 41.877953 Å^3
• 极化表面积: 72.91 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.1466334

Provided by Chembridge

• Log P: 3.2
• LOG S: -3.67
• 极化表面积: 72.91 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 0