3-({[1-({2-methylimidazo[1,2-a]pyridin-3-yl}methyl)piperidin-3-yl]oxy}methyl)pyridine

• ChemBase编号: 571079
• 分子式: C20H24N4O
• 平均质量: 336.43076
• 单一同位素质量: 336.19501141
• SMILES: c1(n2c(nc1C)cccc2)CN1CC(OCc2cnccc2)CCC1
• Canonical SMILES: Cc1nc2n(c1CN1CCCC(C1)OCc1cccnc1)cccc2
• InChI: InChI=1S/C20H24N4O/c1-16-19(24-11-3-2-8-20(24)22-16)14-23-10-5-7-18(13-23)25-15-17-6-4-9-21-12-17/h2-4,6,8-9,11-12,18H,5,7,10,13-15H2,1H3
• InChIKey: HCMUPEDSYKMUGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[1-({2-methylimidazo[1,2-a]pyridin-3-yl}methyl)piperidin-3-yl]oxy}methyl)pyridine
• IUPAC传统名: 3-({[1-({2-methylimidazo[1,2-a]pyridin-3-yl}methyl)piperidin-3-yl]oxy}methyl)pyridine
• 别名: 2-methyl-3-{[3-(3-pyridinylmethoxy)-1-piperidinyl]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): -1.1152672
• LogD (pH = 7.4): 0.85239977
• Log P: 1.6777072
• 摩尔折射率: 99.6585 cm^3
• 极化性: 38.124275 Å^3
• 极化表面积: 42.66 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.3
• LOG S: -2.8
• 极化表面积: 42.66 Å^2
• 可自由旋转的化学键: 5