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

• ChemBase编号: 597708
• 分子式: C25H32N2O4
• 平均质量: 424.53258
• 单一同位素质量: 424.23620751
• SMILES: C1(CN(C(=O)CCc2c(onc2C)C)CCC1)(C(=O)OCC)C/C=C/c1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)CCc1c(C)noc1C)C/C=C/c1ccccc1
• InChI: InChI=1S/C25H32N2O4/c1-4-30-24(29)25(15-8-12-21-10-6-5-7-11-21)16-9-17-27(18-25)23(28)14-13-22-19(2)26-31-20(22)3/h5-8,10-12H,4,9,13-18H2,1-3H3/b12-8+
• InChIKey: BBMLJSJFYDDZDJ-XYOKQWHBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.8674178
• LogD (pH = 7.4): 3.8674712
• Log P: 3.867472
• 摩尔折射率: 122.0266 cm^3
• 极化性: 46.290123 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: 3.51
• LOG S: -4.99
• 极化表面积: 72.64 Å^2
• 可自由旋转的化学键: 7