tert-butyl 4-(5-fluoro-6-methyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-1-yl)piperidine-1-carboxylate

• ChemBase编号: 53467
• 分子式: C18H24FN3O3
• 平均质量: 349.3998632
• 单一同位素质量: 349.18016986
• SMILES: c1(=O)n(c2c([nH]1)cc(c(c2)C)F)C1CCN(C(=O)OC(C)(C)C)CC1
• Canonical SMILES: O=C(N1CCC(CC1)n1c(=O)[nH]c2c1cc(C)c(c2)F)OC(C)(C)C
• InChI: InChI=1S/C18H24FN3O3/c1-11-9-15-14(10-13(11)19)20-16(23)22(15)12-5-7-21(8-6-12)17(24)25-18(2,3)4/h9-10,12H,5-8H2,1-4H3,(H,20,23)
• InChIKey: KXDKXFAQMSTUBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl 4-(5-fluoro-6-methyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-1-yl)piperidine-1-carboxylate
• IUPAC传统名: tert-butyl 4-(5-fluoro-6-methyl-2-oxo-3H-1,3-benzodiazol-1-yl)piperidine-1-carboxylate
• 别名: tert-Butyl 4-(5-fluoro-6-methyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-1-yl)piperidine-1-carboxylate

登记号

• MDL号: MFCD17167316
• PubChem SID: 162058230
• PubChem CID: 51072045

理论计算性质

• Acid pKa: 12.812809
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.7734833
• LogD (pH = 7.4): 2.7734816
• Log P: 2.7734833
• 摩尔折射率: 93.5198 cm^3
• 极化性: 34.84797 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 210 - 213 °C

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: >95%