1-[4-methyl-2-(piperidin-1-yl)pyrimidin-5-yl]ethan-1-one

• ChemBase编号: 312521
• 分子式: C12H17N3O
• 平均质量: 219.28288
• 单一同位素质量: 219.13716218
• SMILES: c1(nc(c(cn1)C(=O)C)C)N1CCCCC1
• Canonical SMILES: CC(=O)c1cnc(nc1C)N1CCCCC1
• InChI: InChI=1S/C12H17N3O/c1-9-11(10(2)16)8-13-12(14-9)15-6-4-3-5-7-15/h8H,3-7H2,1-2H3
• InChIKey: SLSFPTLEGUHGCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-methyl-2-(piperidin-1-yl)pyrimidin-5-yl]ethan-1-one
• IUPAC传统名: 1-[4-methyl-2-(piperidin-1-yl)pyrimidin-5-yl]ethanone
• 别名: 1-[4-methyl-2-(1-piperidinyl)-5-pyrimidinyl]ethanone

登记号

• CAS号: 66373-33-9
• MDL号: MFCD06610519

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3746053
• LogD (pH = 7.4): 1.3759322
• Log P: 1.3759491
• 摩尔折射率: 64.2332 cm^3
• 极化性: 23.662594 Å^3
• 极化表面积: 46.09 Å^2