1-[4-(3-{imidazo[1,2-a]pyridin-2-yl}-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-2-methoxyethan-1-one

• ChemBase编号: 794290
• 分子式: C17H19N5O3
• 平均质量: 341.36446
• 单一同位素质量: 341.14878949
• SMILES: c1(c2nc(on2)C2CCN(C(=O)COC)CC2)nc2n(c1)cccc2
• Canonical SMILES: COCC(=O)N1CCC(CC1)c1onc(n1)c1nc2n(c1)cccc2
• InChI: InChI=1S/C17H19N5O3/c1-24-11-15(23)21-8-5-12(6-9-21)17-19-16(20-25-17)13-10-22-7-3-2-4-14(22)18-13/h2-4,7,10,12H,5-6,8-9,11H2,1H3
• InChIKey: DGSWGMFBTWDLER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(3-{imidazo[1,2-a]pyridin-2-yl}-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-2-methoxyethan-1-one
• IUPAC传统名: 1-[4-(3-{imidazo[1,2-a]pyridin-2-yl}-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-2-methoxyethanone
• 别名: 2-{5-[1-(methoxyacetyl)-4-piperidinyl]-1,2,4-oxadiazol-3-yl}imidazo[1,2-a]pyridine

理论计算性质

JChem

• Acid pKa: 19.836786
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.1708499
• LogD (pH = 7.4): 1.2194165
• Log P: 1.2200738
• 摩尔折射率: 102.4832 cm^3
• 极化性: 34.638496 Å^3
• 极化表面积: 85.76 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: 6
• 质子供体: 0
• Log P: 1.67
• LOG S: -3.12
• 极化表面积: 85.76 Å^2
• 可自由旋转的化学键: 4