1-[2-methyl-6-(piperidin-4-yl)pyrimidin-4-yl]azepane

• ChemBase编号: 778461
• 分子式: C16H26N4
• 平均质量: 274.40444
• 单一同位素质量: 274.21574685
• SMILES: c1(nc(nc(c1)C1CCNCC1)C)N1CCCCCC1
• Canonical SMILES: Cc1nc(cc(n1)N1CCCCCC1)C1CCNCC1
• InChI: InChI=1S/C16H26N4/c1-13-18-15(14-6-8-17-9-7-14)12-16(19-13)20-10-4-2-3-5-11-20/h12,14,17H,2-11H2,1H3
• InChIKey: UOAWGPYCKRYSKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-methyl-6-(piperidin-4-yl)pyrimidin-4-yl]azepane
• IUPAC传统名: 1-[2-methyl-6-(piperidin-4-yl)pyrimidin-4-yl]azepane
• 别名: 1-(2-methyl-6-piperidin-4-ylpyrimidin-4-yl)azepane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6259832
• LogD (pH = 7.4): 0.31834865
• Log P: 2.8160114
• 摩尔折射率: 83.8549 cm^3
• 极化性: 31.687996 Å^3
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.05
• LOG S: -2.79
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 2