ethyl 1-(5-cyclopropyl-1,2-oxazole-3-carbonyl)-3-[(2,4-difluorophenyl)methyl]piperidine-3-carboxylate

• ChemBase编号: 700718
• 分子式: C22H24F2N2O4
• 平均质量: 418.4337664
• 单一同位素质量: 418.1704137
• SMILES: c1(noc(c1)C1CC1)C(=O)N1CC(C(=O)OCC)(Cc2c(cc(cc2)F)F)CCC1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)c1noc(c1)C1CC1)Cc1ccc(cc1F)F
• InChI: InChI=1S/C22H24F2N2O4/c1-2-29-21(28)22(12-15-6-7-16(23)10-17(15)24)8-3-9-26(13-22)20(27)18-11-19(30-25-18)14-4-5-14/h6-7,10-11,14H,2-5,8-9,12-13H2,1H3
• InChIKey: ZRXHYUBELSMTFR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.7964754
• LogD (pH = 7.4): 3.7964756
• Log P: 3.7964756
• 摩尔折射率: 105.7183 cm^3
• 极化性: 39.575138 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: 3.75
• LOG S: -4.75
• 极化表面积: 72.64 Å^2
• 可自由旋转的化学键: 5