tert-butyl 4-(1-methyl-1H-imidazol-5-yl)piperidine-1-carboxylate

• ChemBase编号: 801657
• 分子式: C14H23N3O2
• 平均质量: 265.35132
• 单一同位素质量: 265.17902699
• SMILES: C1(CCN(CC1)C(=O)OC(C)(C)C)c1n(cnc1)C
• Canonical SMILES: O=C(N1CCC(CC1)c1cncn1C)OC(C)(C)C
• InChI: InChI=1S/C14H23N3O2/c1-14(2,3)19-13(18)17-7-5-11(6-8-17)12-9-15-10-16(12)4/h9-11H,5-8H2,1-4H3
• InChIKey: KLNZSWYXNHXKOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl 4-(1-methyl-1H-imidazol-5-yl)piperidine-1-carboxylate
• IUPAC传统名: tert-butyl 4-(3-methylimidazol-4-yl)piperidine-1-carboxylate
• 别名: TERT-BUTYL 4-(1-METHYL-1H-IMIDAZOL-5-YL)PIPERIDINE-1-CARBOXYLATE

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.80584705
• LogD (pH = 7.4): 1.2642441
• Log P: 1.3087572
• 摩尔折射率: 74.2801 cm^3
• 极化性: 28.500717 Å^3
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%