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

• ChemBase编号: 387858
• 分子式: C24H32N2O5
• 平均质量: 428.52128
• 单一同位素质量: 428.23112213
• SMILES: C1(CN(C(=O)CCc2c(onc2C)C)CCC1)(C(=O)OCC)CCOc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)CCc1c(C)noc1C)CCOc1ccccc1
• InChI: InChI=1S/C24H32N2O5/c1-4-29-23(28)24(14-16-30-20-9-6-5-7-10-20)13-8-15-26(17-24)22(27)12-11-21-18(2)25-31-19(21)3/h5-7,9-10H,4,8,11-17H2,1-3H3
• InChIKey: ILBLTABCURTWTD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.021171
• LogD (pH = 7.4): 3.0212245
• Log P: 3.0212252
• 摩尔折射率: 117.8016 cm^3
• 极化性: 45.316586 Å^3
• 极化表面积: 81.87 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.11
• LOG S: -4.6
• 极化表面积: 81.87 Å^2
• 可自由旋转的化学键: 8