ethyl 4-[(4-chlorophenyl)methyl]-1-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]piperidine-4-carboxylate

• ChemBase编号: 541623
• 分子式: C20H24ClN3O4
• 平均质量: 405.87526
• 单一同位素质量: 405.14553394
• SMILES: c1(CC(=O)N2CCC(C(=O)OCC)(Cc3ccc(Cl)cc3)CC2)nonc1C
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C(=O)Cc1nonc1C)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C20H24ClN3O4/c1-3-27-19(26)20(13-15-4-6-16(21)7-5-15)8-10-24(11-9-20)18(25)12-17-14(2)22-28-23-17/h4-7H,3,8-13H2,1-2H3
• InChIKey: UYYPYZAZBRNYQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[(4-chlorophenyl)methyl]-1-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]piperidine-4-carboxylate
• IUPAC传统名: ethyl 4-[(4-chlorophenyl)methyl]-1-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]piperidine-4-carboxylate
• 别名: ethyl 4-(4-chlorobenzyl)-1-[(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6717136
• LogD (pH = 7.4): 2.6717136
• Log P: 2.6717136
• 摩尔折射率: 105.4727 cm^3
• 极化性: 40.25007 Å^3
• 极化表面积: 85.53 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.15
• LOG S: -2.9
• 极化表面积: 85.53 Å^2
• 可自由旋转的化学键: 5