ethyl 3-[(3-chlorophenyl)methyl]-1-(5-methoxy-5-oxopentanoyl)piperidine-3-carboxylate

• ChemBase编号: 793808
• 分子式: C21H28ClNO5
• 平均质量: 409.90372
• 单一同位素质量: 409.16560068
• SMILES: C1(CN(C(=O)CCCC(=O)OC)CCC1)(C(=O)OCC)Cc1cc(Cl)ccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)CCCC(=O)OC)Cc1cccc(c1)Cl
• InChI: InChI=1S/C21H28ClNO5/c1-3-28-20(26)21(14-16-7-4-8-17(22)13-16)11-6-12-23(15-21)18(24)9-5-10-19(25)27-2/h4,7-8,13H,3,5-6,9-12,14-15H2,1-2H3
• InChIKey: KWMHZAIHEYYUKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-[(3-chlorophenyl)methyl]-1-(5-methoxy-5-oxopentanoyl)piperidine-3-carboxylate
• IUPAC传统名: ethyl 3-[(3-chlorophenyl)methyl]-1-(5-methoxy-5-oxopentanoyl)piperidine-3-carboxylate
• 别名: ethyl 3-(3-chlorobenzyl)-1-(5-methoxy-5-oxopentanoyl)-3-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.3025408
• LogD (pH = 7.4): 3.302541
• Log P: 3.302541
• 摩尔折射率: 106.2701 cm^3
• 极化性: 41.878345 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

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.36
• LOG S: -4.54
• 极化表面积: 72.91 Å^2
• 可自由旋转的化学键: 7