3-{[1-({2-methylimidazo[1,2-a]pyridin-3-yl}methyl)piperidin-4-yl]oxy}pyridine

• ChemBase编号: 596400
• 分子式: C19H22N4O
• 平均质量: 322.40418
• 单一同位素质量: 322.17936134
• SMILES: c1(n2c(nc1C)cccc2)CN1CCC(Oc2cnccc2)CC1
• Canonical SMILES: Cc1nc2n(c1CN1CCC(CC1)Oc1cccnc1)cccc2
• InChI: InChI=1S/C19H22N4O/c1-15-18(23-10-3-2-6-19(23)21-15)14-22-11-7-16(8-12-22)24-17-5-4-9-20-13-17/h2-6,9-10,13,16H,7-8,11-12,14H2,1H3
• InChIKey: QCBLSMUENXNZAT-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-4-yl]oxy}pyridine
• IUPAC传统名: 3-{[1-({2-methylimidazo[1,2-a]pyridin-3-yl}methyl)piperidin-4-yl]oxy}pyridine
• 别名: 2-methyl-3-{[4-(pyridin-3-yloxy)piperidin-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): -1.4549959
• LogD (pH = 7.4): 0.5039375
• Log P: 1.1868563
• 摩尔折射率: 94.7754 cm^3
• 极化性: 36.271416 Å^3
• 极化表面积: 42.66 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: 4
• 质子供体: 0
• Log P: 2.48
• LOG S: -2.66
• 极化表面积: 42.66 Å^2
• 可自由旋转的化学键: 4