4-[(5-{6-chloroimidazo[1,2-a]pyridin-2-yl}-1,2,4-oxadiazol-3-yl)methyl]-1-methylpiperidine

• ChemBase编号: 542443
• 分子式: C16H18ClN5O
• 平均质量: 331.80002
• 单一同位素质量: 331.1199879
• SMILES: c1(c2nc(no2)CC2CCN(CC2)C)nc2n(c1)cc(cc2)Cl
• Canonical SMILES: CN1CCC(CC1)Cc1noc(n1)c1cn2c(n1)ccc(c2)Cl
• InChI: InChI=1S/C16H18ClN5O/c1-21-6-4-11(5-7-21)8-14-19-16(23-20-14)13-10-22-9-12(17)2-3-15(22)18-13/h2-3,9-11H,4-8H2,1H3
• InChIKey: WYPQPLIQABHFSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(5-{6-chloroimidazo[1,2-a]pyridin-2-yl}-1,2,4-oxadiazol-3-yl)methyl]-1-methylpiperidine
• IUPAC传统名: 4-[(5-{6-chloroimidazo[1,2-a]pyridin-2-yl}-1,2,4-oxadiazol-3-yl)methyl]-1-methylpiperidine
• 别名: 6-chloro-2-{3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl}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): -0.31093848
• LogD (pH = 7.4): 1.4323136
• Log P: 2.8922634
• 摩尔折射率: 101.0127 cm^3
• 极化性: 34.195015 Å^3
• 极化表面积: 59.46 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: 5
• 质子供体: 0
• Log P: 3.02
• LOG S: -3.19
• 极化表面积: 59.46 Å^2
• 可自由旋转的化学键: 3