5-ethyl-2-methyl-4-[4-(pyridin-4-yl)piperidin-1-yl]pyrimidine

• ChemBase编号: 776965
• 分子式: C17H22N4
• 平均质量: 282.38338
• 单一同位素质量: 282.18444672
• SMILES: c1(nc(ncc1CC)C)N1CCC(CC1)c1ccncc1
• Canonical SMILES: CCc1cnc(nc1N1CCC(CC1)c1ccncc1)C
• InChI: InChI=1S/C17H22N4/c1-3-14-12-19-13(2)20-17(14)21-10-6-16(7-11-21)15-4-8-18-9-5-15/h4-5,8-9,12,16H,3,6-7,10-11H2,1-2H3
• InChIKey: QPYZGIPEIBXBHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-2-methyl-4-[4-(pyridin-4-yl)piperidin-1-yl]pyrimidine
• IUPAC传统名: 5-ethyl-2-methyl-4-[4-(pyridin-4-yl)piperidin-1-yl]pyrimidine
• 别名: 5-ethyl-2-methyl-4-(4-pyridin-4-ylpiperidin-1-yl)pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3779788
• LogD (pH = 7.4): 3.3043973
• Log P: 3.3301718
• 摩尔折射率: 86.3597 cm^3
• 极化性: 32.142895 Å^3
• 极化表面积: 41.91 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: 3
• 质子供体: 0
• Log P: 3.23
• LOG S: -2.71
• 极化表面积: 41.91 Å^2
• 可自由旋转的化学键: 3