ethyl 4-[(4-chlorophenyl)methyl]-1-[3-(1,2-oxazolidin-2-yl)propanoyl]piperidine-4-carboxylate

• ChemBase编号: 819605
• 分子式: C21H29ClN2O4
• 平均质量: 408.91896
• 单一同位素质量: 408.1815851
• SMILES: N1(C(=O)CCN2OCCC2)CCC(C(=O)OCC)(Cc2ccc(Cl)cc2)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C(=O)CCN1CCCO1)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C21H29ClN2O4/c1-2-27-20(26)21(16-17-4-6-18(22)7-5-17)9-13-23(14-10-21)19(25)8-12-24-11-3-15-28-24/h4-7H,2-3,8-16H2,1H3
• InChIKey: GVLZYUDEOAQLFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[(4-chlorophenyl)methyl]-1-[3-(1,2-oxazolidin-2-yl)propanoyl]piperidine-4-carboxylate
• IUPAC传统名: ethyl 4-[(4-chlorophenyl)methyl]-1-[3-(1,2-oxazolidin-2-yl)propanoyl]piperidine-4-carboxylate
• 别名: ethyl 4-(4-chlorobenzyl)-1-[3-(2-isoxazolidinyl)propanoyl]-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3611534
• LogD (pH = 7.4): 2.361317
• Log P: 2.361319
• 摩尔折射率: 108.1377 cm^3
• 极化性: 42.580387 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.06
• LOG S: -1.7
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 6