ethyl 3-[(3-chlorophenyl)methyl]-1-(5-ethyl-1,2-oxazole-3-carbonyl)piperidine-3-carboxylate

• ChemBase编号: 552687
• 分子式: C21H25ClN2O4
• 平均质量: 404.8872
• 单一同位素质量: 404.15028497
• SMILES: c1(C(=O)N2CC(C(=O)OCC)(Cc3cc(Cl)ccc3)CCC2)noc(c1)CC
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)c1noc(c1)CC)Cc1cccc(c1)Cl
• InChI: InChI=1S/C21H25ClN2O4/c1-3-17-12-18(23-28-17)19(25)24-10-6-9-21(14-24,20(26)27-4-2)13-15-7-5-8-16(22)11-15/h5,7-8,11-12H,3-4,6,9-10,13-14H2,1-2H3
• InChIKey: GLDIMHYDOBYBLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-[(3-chlorophenyl)methyl]-1-(5-ethyl-1,2-oxazole-3-carbonyl)piperidine-3-carboxylate
• IUPAC传统名: ethyl 3-[(3-chlorophenyl)methyl]-1-(5-ethyl-1,2-oxazole-3-carbonyl)piperidine-3-carboxylate
• 别名: ethyl 3-(3-chlorobenzyl)-1-[(5-ethyl-3-isoxazolyl)carbonyl]-3-piperidinecarboxylate

理论计算性质

JChem

• 质子供体: 0
• LogD (pH = 5.5): 4.2138696
• LogD (pH = 7.4): 4.2138696
• Log P: 4.2138696
• 摩尔折射率: 107.4209 cm^3
• 极化性: 40.8872 Å^3
• 极化表面积: 72.64 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 3

Provided by Chembridge

• 质子供体: 0
• Log P: 4.26
• LOG S: -4.32
• 极化表面积: 72.64 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5