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

• ChemBase编号: 332090
• 分子式: C22H25FN2O4
• 平均质量: 400.4433032
• 单一同位素质量: 400.17983551
• SMILES: c1(noc(c1)C1CC1)C(=O)N1CC(C(=O)OCC)(Cc2c(F)cccc2)CCC1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)c1noc(c1)C1CC1)Cc1ccccc1F
• InChI: InChI=1S/C22H25FN2O4/c1-2-28-21(27)22(13-16-6-3-4-7-17(16)23)10-5-11-25(14-22)20(26)18-12-19(29-24-18)15-8-9-15/h3-4,6-7,12,15H,2,5,8-11,13-14H2,1H3
• InChIKey: BVXSYUGDQDECJX-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-fluorophenyl)methyl]piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-(5-cyclopropyl-1,2-oxazole-3-carbonyl)-3-[(2-fluorophenyl)methyl]piperidine-3-carboxylate
• 别名: ethyl 1-[(5-cyclopropyl-3-isoxazolyl)carbonyl]-3-(2-fluorobenzyl)-3-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.6537735
• LogD (pH = 7.4): 3.6537735
• Log P: 3.6537735
• 摩尔折射率: 105.5019 cm^3
• 极化性: 39.817623 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: 3.61
• LOG S: -4.36
• 极化表面积: 72.64 Å^2
• 可自由旋转的化学键: 5