ethyl 3-[(3-chlorophenyl)methyl]-1-(1,2-oxazol-3-ylmethyl)piperidine-3-carboxylate

• ChemBase编号: 778232
• 分子式: C19H23ClN2O3
• 平均质量: 362.85052
• 单一同位素质量: 362.13972029
• SMILES: C1(C(=O)OCC)(CN(Cc2nocc2)CCC1)Cc1cc(Cl)ccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)Cc1nocc1)Cc1cccc(c1)Cl
• InChI: InChI=1S/C19H23ClN2O3/c1-2-24-18(23)19(12-15-5-3-6-16(20)11-15)8-4-9-22(14-19)13-17-7-10-25-21-17/h3,5-7,10-11H,2,4,8-9,12-14H2,1H3
• InChIKey: LALXDEYVCAJJKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-[(3-chlorophenyl)methyl]-1-(1,2-oxazol-3-ylmethyl)piperidine-3-carboxylate
• IUPAC传统名: ethyl 3-[(3-chlorophenyl)methyl]-1-(1,2-oxazol-3-ylmethyl)piperidine-3-carboxylate
• 别名: ethyl 3-(3-chlorobenzyl)-1-(3-isoxazolylmethyl)-3-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9540167
• LogD (pH = 7.4): 3.5391028
• Log P: 3.8308115
• 摩尔折射率: 97.2679 cm^3
• 极化性: 37.762775 Å^3
• 极化表面积: 55.57 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: 4.12
• LOG S: -2.5
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 5