4-chloro-6-ethyl-2-(piperidin-1-yl)pyrimidine

• ChemBase编号: 144012
• 分子式: C11H16ClN3
• 平均质量: 225.71784
• 单一同位素质量: 225.10327521
• SMILES: CCc1cc(nc(n1)N1CCCCC1)Cl
• Canonical SMILES: CCc1cc(Cl)nc(n1)N1CCCCC1
• InChI: InChI=1S/C11H16ClN3/c1-2-9-8-10(12)14-11(13-9)15-6-4-3-5-7-15/h8H,2-7H2,1H3
• InChIKey: DEFHAJMRIODKPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-6-ethyl-2-(piperidin-1-yl)pyrimidine
• IUPAC传统名: 4-chloro-6-ethyl-2-(piperidin-1-yl)pyrimidine
• 别名: 4-Chloro-6-ethyl-2-piperidin-1-ylpyrimidine; 4-chloro-6-ethyl-2-piperidin-1-ylpyrimidine

登记号

• CAS号: 901586-58-1
• MDL号: MFCD08060009
• PubChem SID: 162238229
• PubChem CID: 17750884

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.337673
• LogD (pH = 7.4): 3.342991
• Log P: 3.3430593
• 摩尔折射率: 64.3234 cm^3
• 极化性: 23.70458 Å^3
• 极化表面积: 29.02 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• Empirical Formula (Hill Notation): C11H16ClN3

详细说明

Sigma Aldrich - CBR00584

Other Notes
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