1-[3-(6-chloro-2-methylpyrimidin-4-yl)piperidin-1-yl]-2,2-dimethylpropan-1-one

• ChemBase编号: 62046
• 分子式: C15H22ClN3O
• 平均质量: 295.80768
• 单一同位素质量: 295.14514002
• SMILES: N1(C(=O)C(C)(C)C)CC(c2nc(nc(c2)Cl)C)CCC1
• Canonical SMILES: Clc1cc(nc(n1)C)C1CCCN(C1)C(=O)C(C)(C)C
• InChI: InChI=1S/C15H22ClN3O/c1-10-17-12(8-13(16)18-10)11-6-5-7-19(9-11)14(20)15(2,3)4/h8,11H,5-7,9H2,1-4H3
• InChIKey: FQXPXWQGZGTEAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(6-chloro-2-methylpyrimidin-4-yl)piperidin-1-yl]-2,2-dimethylpropan-1-one
• IUPAC传统名: 1-[3-(6-chloro-2-methylpyrimidin-4-yl)piperidin-1-yl]-2,2-dimethylpropan-1-one
• 别名: 1-[3-(6-Chloro-2-methyl-pyrimidin-4-yl)-piperidin-1-yl]-2,2-dimethyl-propan-1-one

登记号

• MDL号: MFCD19691591
• PubChem SID: 162027785
• PubChem CID: 66509929

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.2716892
• LogD (pH = 7.4): 3.2717848
• Log P: 3.271786
• 摩尔折射率: 81.3502 cm^3
• 极化性: 31.145678 Å^3
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false