ethyl 4-[(4-chlorophenyl)methyl]-1-(1,2-oxazol-3-ylmethyl)piperidine-4-carboxylate

• ChemBase编号: 477461
• 分子式: C19H23ClN2O3
• 平均质量: 362.85052
• 单一同位素质量: 362.13972029
• SMILES: C1(C(=O)OCC)(Cc2ccc(Cl)cc2)CCN(Cc2nocc2)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)Cc1nocc1)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C19H23ClN2O3/c1-2-24-18(23)19(13-15-3-5-16(20)6-4-15)8-10-22(11-9-19)14-17-7-12-25-21-17/h3-7,12H,2,8-11,13-14H2,1H3
• InChIKey: QJCYSSMRAVVNDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[(4-chlorophenyl)methyl]-1-(1,2-oxazol-3-ylmethyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 4-[(4-chlorophenyl)methyl]-1-(1,2-oxazol-3-ylmethyl)piperidine-4-carboxylate
• 别名: ethyl 4-(4-chlorobenzyl)-1-(3-isoxazolylmethyl)-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4767938
• LogD (pH = 7.4): 3.6004786
• Log P: 3.674904
• 摩尔折射率: 97.4219 cm^3
• 极化性: 37.762375 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: 3.34
• LOG S: -2.64
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 5