1-[4-(5-methylpyrimidin-4-yl)piperidin-1-yl]-2-(pyridin-4-yl)ethan-1-one

• ChemBase编号: 315651
• 分子式: C17H20N4O
• 平均质量: 296.3669
• 单一同位素质量: 296.16371128
• SMILES: N1(C(=O)Cc2ccncc2)CCC(c2ncncc2C)CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1ncncc1C)Cc1ccncc1
• InChI: InChI=1S/C17H20N4O/c1-13-11-19-12-20-17(13)15-4-8-21(9-5-15)16(22)10-14-2-6-18-7-3-14/h2-3,6-7,11-12,15H,4-5,8-10H2,1H3
• InChIKey: MECFOIHMUJQHFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(5-methylpyrimidin-4-yl)piperidin-1-yl]-2-(pyridin-4-yl)ethan-1-one
• IUPAC传统名: 1-[4-(5-methylpyrimidin-4-yl)piperidin-1-yl]-2-(pyridin-4-yl)ethanone
• 别名: 5-methyl-4-[1-(pyridin-4-ylacetyl)piperidin-4-yl]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.91136676
• LogD (pH = 7.4): 1.0230302
• Log P: 1.0247146
• 摩尔折射率: 84.9175 cm^3
• 极化性: 32.365204 Å^3
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.4
• LOG S: -0.4
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 3