1-{4-[4-(2,6-dimethoxypyrimidin-4-yl)piperazin-1-yl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 693477
• 分子式: C17H27N5O3
• 平均质量: 349.42798
• 单一同位素质量: 349.21138975
• SMILES: n1c(N2CCN(C3CCN(C(=O)C)CC3)CC2)cc(nc1OC)OC
• Canonical SMILES: COc1nc(OC)nc(c1)N1CCN(CC1)C1CCN(CC1)C(=O)C
• InChI: InChI=1S/C17H27N5O3/c1-13(23)20-6-4-14(5-7-20)21-8-10-22(11-9-21)15-12-16(24-2)19-17(18-15)25-3/h12,14H,4-11H2,1-3H3
• InChIKey: PEXROGIROLLEND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[4-(2,6-dimethoxypyrimidin-4-yl)piperazin-1-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 1-{4-[4-(2,6-dimethoxypyrimidin-4-yl)piperazin-1-yl]piperidin-1-yl}ethanone
• 别名: 4-[4-(1-acetylpiperidin-4-yl)piperazin-1-yl]-2,6-dimethoxypyrimidine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -1.2760596
• LogD (pH = 7.4): 0.39875793
• Log P: 0.8109579
• 摩尔折射率: 96.4227 cm^3
• 极化性: 36.298225 Å^3
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.09
• LOG S: -3.14
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 4