2-[1-methyl-4-({2-methylimidazo[1,2-a]pyridin-3-yl}methyl)piperazin-2-yl]ethan-1-ol

• ChemBase编号: 434581
• 分子式: C16H24N4O
• 平均质量: 288.38796
• 单一同位素质量: 288.19501141
• SMILES: c1(n2c(nc1C)cccc2)CN1CC(N(CC1)C)CCO
• Canonical SMILES: OCCC1CN(CCN1C)Cc1c(C)nc2n1cccc2
• InChI: InChI=1S/C16H24N4O/c1-13-15(20-7-4-3-5-16(20)17-13)12-19-9-8-18(2)14(11-19)6-10-21/h3-5,7,14,21H,6,8-12H2,1-2H3
• InChIKey: VWHKOZYKCBKVFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-methyl-4-({2-methylimidazo[1,2-a]pyridin-3-yl}methyl)piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[1-methyl-4-({2-methylimidazo[1,2-a]pyridin-3-yl}methyl)piperazin-2-yl]ethanol
• 别名: 2-{1-methyl-4-[(2-methylimidazo[1,2-a]pyridin-3-yl)methyl]-2-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 15.921778
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.1055033
• LogD (pH = 7.4): -0.926109
• Log P: 0.02906186
• 摩尔折射率: 85.8261 cm^3
• 极化性: 32.72499 Å^3
• 极化表面积: 44.01 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: 5
• 质子供体: 1
• Log P: 1.37
• LOG S: -0.66
• 极化表面积: 44.01 Å^2
• 可自由旋转的化学键: 4