tert-butyl 4-(4-fluoro-2-methylphenyl)-3-oxopiperidine-1-carboxylate

• ChemBase编号: 284550
• 分子式: C17H22FNO3
• 平均质量: 307.3598832
• 单一同位素质量: 307.15837179
• SMILES: C(=O)(N1CC(=O)C(c2c(cc(cc2)F)C)CC1)OC(C)(C)C
• Canonical SMILES: O=C1CN(CCC1c1ccc(cc1C)F)C(=O)OC(C)(C)C
• InChI: InChI=1S/C17H22FNO3/c1-11-9-12(18)5-6-13(11)14-7-8-19(10-15(14)20)16(21)22-17(2,3)4/h5-6,9,14H,7-8,10H2,1-4H3
• InChIKey: BWDWDKRDUFJOCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl 4-(4-fluoro-2-methylphenyl)-3-oxopiperidine-1-carboxylate
• IUPAC传统名: tert-butyl 4-(4-fluoro-2-methylphenyl)-3-oxopiperidine-1-carboxylate
• 别名: tert-butyl 4-(4-fluoro-2-methylphenyl)-3-oxopiperidine-1-carboxylate

登记号

• MDL号: MFCD20502204
• PubChem SID: 180670081
• PubChem CID: 54596044

理论计算性质

• Acid pKa: 14.519832
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.45784
• LogD (pH = 7.4): 3.45784
• Log P: 3.45784
• 摩尔折射率: 82.1466 cm^3
• 极化性: 31.444073 Å^3
• 极化表面积: 46.61 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

• 疏水性(logP): 3.789

产品相关信息

• 纯度: 95%