ethyl 1-(dimethyl-1,2-oxazole-4-carbonyl)-3-(3-phenylpropyl)piperidine-3-carboxylate

• ChemBase编号: 560455
• 分子式: C23H30N2O4
• 平均质量: 398.4953
• 单一同位素质量: 398.22055745
• SMILES: c1(C(=O)N2CC(C(=O)OCC)(CCCc3ccccc3)CCC2)c(onc1C)C
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)c1c(C)noc1C)CCCc1ccccc1
• InChI: InChI=1S/C23H30N2O4/c1-4-28-22(27)23(13-8-12-19-10-6-5-7-11-19)14-9-15-25(16-23)21(26)20-17(2)24-29-18(20)3/h5-7,10-11H,4,8-9,12-16H2,1-3H3
• InChIKey: HNBLBFYELRWIGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(dimethyl-1,2-oxazole-4-carbonyl)-3-(3-phenylpropyl)piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-(dimethyl-1,2-oxazole-4-carbonyl)-3-(3-phenylpropyl)piperidine-3-carboxylate
• 别名: ethyl 1-[(3,5-dimethyl-4-isoxazolyl)carbonyl]-3-(3-phenylpropyl)-3-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.7219503
• LogD (pH = 7.4): 3.7219594
• Log P: 3.7219596
• 摩尔折射率: 112.2576 cm^3
• 极化性: 42.502686 Å^3
• 极化表面积: 72.64 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: 5
• 质子供体: 0
• Log P: 4.2
• LOG S: -4.76
• 极化表面积: 72.64 Å^2
• 可自由旋转的化学键: 6