ethyl 1-[3-(dimethyl-1,2-oxazol-4-yl)propanoyl]-4-(2-phenylethyl)piperidine-4-carboxylate

• ChemBase编号: 498694
• 分子式: C24H32N2O4
• 平均质量: 412.52188
• 单一同位素质量: 412.23620751
• SMILES: c1(c(onc1C)C)CCC(=O)N1CCC(C(=O)OCC)(CC1)CCc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCc2ccccc2)CCN(CC1)C(=O)CCc1c(C)noc1C
• InChI: InChI=1S/C24H32N2O4/c1-4-29-23(28)24(13-12-20-8-6-5-7-9-20)14-16-26(17-15-24)22(27)11-10-21-18(2)25-30-19(21)3/h5-9H,4,10-17H2,1-3H3
• InChIKey: FPSSQXOYLUFIQZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.5461633
• LogD (pH = 7.4): 3.5462167
• Log P: 3.5462174
• 摩尔折射率: 116.463 cm^3
• 极化性: 44.620903 Å^3
• 极化表面积: 72.64 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.12
• LOG S: -5.08
• 极化表面积: 72.64 Å^2
• 可自由旋转的化学键: 7