ethyl 4-[(2-chlorophenyl)methyl]-1-[2-(dimethyl-1,2-oxazol-4-yl)acetyl]piperidine-4-carboxylate

• ChemBase编号: 343432
• 分子式: C22H27ClN2O4
• 平均质量: 418.91378
• 单一同位素质量: 418.16593503
• SMILES: c1(CC(=O)N2CCC(C(=O)OCC)(Cc3c(Cl)cccc3)CC2)c(onc1C)C
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C(=O)Cc1c(C)noc1C)Cc1ccccc1Cl
• InChI: InChI=1S/C22H27ClN2O4/c1-4-28-21(27)22(14-17-7-5-6-8-19(17)23)9-11-25(12-10-22)20(26)13-18-15(2)24-29-16(18)3/h5-8H,4,9-14H2,1-3H3
• InChIKey: YZFGBXPRNKSJNE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.2610772
• LogD (pH = 7.4): 3.2611241
• Log P: 3.2611248
• 摩尔折射率: 112.0658 cm^3
• 极化性: 42.842968 Å^3
• 极化表面积: 72.64 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: 4.32
• LOG S: -3.79
• 极化表面积: 72.64 Å^2
• 可自由旋转的化学键: 5