4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1-({2-methylimidazo[1,2-a]pyridin-3-yl}methyl)piperidine

• ChemBase编号: 689182
• 分子式: C18H23N5O
• 平均质量: 325.40812
• 单一同位素质量: 325.19026038
• SMILES: c1(n2c(nc1C)cccc2)CN1CCC(Cc2nc(no2)C)CC1
• Canonical SMILES: Cc1noc(n1)CC1CCN(CC1)Cc1c(C)nc2n1cccc2
• InChI: InChI=1S/C18H23N5O/c1-13-16(23-8-4-3-5-17(23)19-13)12-22-9-6-15(7-10-22)11-18-20-14(2)21-24-18/h3-5,8,15H,6-7,9-12H2,1-2H3
• InChIKey: GGXAXRWPASNUAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1-({2-methylimidazo[1,2-a]pyridin-3-yl}methyl)piperidine
• IUPAC传统名: 4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1-({2-methylimidazo[1,2-a]pyridin-3-yl}methyl)piperidine
• 别名: 2-methyl-3-({4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]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): -0.99613696
• LogD (pH = 7.4): 0.9725595
• Log P: 1.8998188
• 摩尔折射率: 95.0006 cm^3
• 极化性: 35.126125 Å^3
• 极化表面积: 59.46 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: 0
• Log P: 1.66
• LOG S: -1.98
• 极化表面积: 59.46 Å^2
• 可自由旋转的化学键: 4