1-({2-methylimidazo[1,2-a]pyridin-3-yl}methyl)-4-(oxan-4-yl)piperazine

• ChemBase编号: 479345
• 分子式: C18H26N4O
• 平均质量: 314.42524
• 单一同位素质量: 314.21066147
• SMILES: c1(n2c(nc1C)cccc2)CN1CCN(C2CCOCC2)CC1
• Canonical SMILES: Cc1nc2n(c1CN1CCN(CC1)C1CCOCC1)cccc2
• InChI: InChI=1S/C18H26N4O/c1-15-17(22-7-3-2-4-18(22)19-15)14-20-8-10-21(11-9-20)16-5-12-23-13-6-16/h2-4,7,16H,5-6,8-14H2,1H3
• InChIKey: HNOBTXIRQJYZRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({2-methylimidazo[1,2-a]pyridin-3-yl}methyl)-4-(oxan-4-yl)piperazine
• IUPAC传统名: 1-({2-methylimidazo[1,2-a]pyridin-3-yl}methyl)-4-(oxan-4-yl)piperazine
• 别名: 2-methyl-3-{[4-(tetrahydro-2H-pyran-4-yl)piperazin-1-yl]methyl}imidazo[1,2-a]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.0313585
• LogD (pH = 7.4): -0.90343064
• Log P: 0.56062317
• 摩尔折射率: 93.4737 cm^3
• 极化性: 35.75335 Å^3
• 极化表面积: 33.01 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: 2.36
• LOG S: -2.5
• 极化表面积: 33.01 Å^2
• 可自由旋转的化学键: 3