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

• ChemBase编号: 829609
• 分子式: C20H23ClN2O4
• 平均质量: 390.86062
• 单一同位素质量: 390.13463491
• SMILES: c1(C(=O)N2CC(C(=O)OCC)(Cc3cc(Cl)ccc3)CCC2)noc(c1)C
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)c1noc(c1)C)Cc1cccc(c1)Cl
• InChI: InChI=1S/C20H23ClN2O4/c1-3-26-19(25)20(12-15-6-4-7-16(21)11-15)8-5-9-23(13-20)18(24)17-10-14(2)27-22-17/h4,6-7,10-11H,3,5,8-9,12-13H2,1-2H3
• InChIKey: FWLXKLOZCDAHLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-[(3-chlorophenyl)methyl]-1-(5-methyl-1,2-oxazole-3-carbonyl)piperidine-3-carboxylate
• IUPAC传统名: ethyl 3-[(3-chlorophenyl)methyl]-1-(5-methyl-1,2-oxazole-3-carbonyl)piperidine-3-carboxylate
• 别名: ethyl 3-(3-chlorobenzyl)-1-[(5-methyl-3-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): 3.691347
• LogD (pH = 7.4): 3.6913471
• Log P: 3.6913471
• 摩尔折射率: 102.8969 cm^3
• 极化性: 39.056248 Å^3
• 极化表面积: 72.64 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.74
• LOG S: -3.89
• 极化表面积: 72.64 Å^2
• 可自由旋转的化学键: 4