4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1-{6-methylimidazo[1,2-a]pyridine-2-carbonyl}piperidine

• ChemBase编号: 559337
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: c1(nc2n(c1)cc(cc2)C)C(=O)N1CCC(Cc2nc(on2)C)CC1
• Canonical SMILES: Cc1onc(n1)CC1CCN(CC1)C(=O)c1nc2n(c1)cc(cc2)C
• InChI: InChI=1S/C18H21N5O2/c1-12-3-4-17-20-15(11-23(17)10-12)18(24)22-7-5-14(6-8-22)9-16-19-13(2)25-21-16/h3-4,10-11,14H,5-9H2,1-2H3
• InChIKey: JFNGLCUKXXLYTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1-{6-methylimidazo[1,2-a]pyridine-2-carbonyl}piperidine
• IUPAC传统名: 4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1-{6-methylimidazo[1,2-a]pyridine-2-carbonyl}piperidine
• 别名: 6-methyl-2-({4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1-piperidinyl}carbonyl)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): 2.0182583
• LogD (pH = 7.4): 2.0271347
• Log P: 2.0272489
• 摩尔折射率: 95.5299 cm^3
• 极化性: 34.640247 Å^3
• 极化表面积: 76.53 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: 0.76
• LOG S: -2.32
• 极化表面积: 76.53 Å^2
• 可自由旋转的化学键: 3