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

• ChemBase编号: 477609
• 分子式: C20H23ClN2O4
• 平均质量: 390.86062
• 单一同位素质量: 390.13463491
• SMILES: c1(noc(c1)C)C(=O)N1CCC(C(=O)OCC)(Cc2c(Cl)cccc2)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C(=O)c1noc(c1)C)Cc1ccccc1Cl
• InChI: InChI=1S/C20H23ClN2O4/c1-3-26-19(25)20(13-15-6-4-5-7-16(15)21)8-10-23(11-9-20)18(24)17-12-14(2)27-22-17/h4-7,12H,3,8-11,13H2,1-2H3
• InChIKey: NTRZYIRTONKROI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.5354395
• LogD (pH = 7.4): 3.5354395
• Log P: 3.5354395
• 摩尔折射率: 103.0509 cm^3
• 极化性: 39.058624 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: 2.75
• LOG S: -3.68
• 极化表面积: 72.64 Å^2
• 可自由旋转的化学键: 4