ethyl 3-[(3-chlorophenyl)methyl]-1-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)piperidine-3-carboxylate

• ChemBase编号: 385854
• 分子式: C22H27ClN2O4
• 平均质量: 418.91378
• 单一同位素质量: 418.16593503
• SMILES: c1(C(=O)N2CC(C(=O)OCC)(Cc3cc(Cl)ccc3)CCC2)c(onc1CC)C
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)c1c(CC)noc1C)Cc1cccc(c1)Cl
• InChI: InChI=1S/C22H27ClN2O4/c1-4-18-19(15(3)29-24-18)20(26)25-11-7-10-22(14-25,21(27)28-5-2)13-16-8-6-9-17(23)12-16/h6,8-9,12H,4-5,7,10-11,13-14H2,1-3H3
• InChIKey: WXMFXSXIAXGPKV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.137396
• LogD (pH = 7.4): 4.1374025
• Log P: 4.1374025
• 摩尔折射率: 112.4873 cm^3
• 极化性: 42.63928 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

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.53
• LOG S: -3.82
• 极化表面积: 72.64 Å^2
• 可自由旋转的化学键: 4