1-(1-{2-methylimidazo[1,2-a]pyridine-6-carbonyl}azetidin-3-yl)piperidine

• ChemBase编号: 483176
• 分子式: C17H22N4O
• 平均质量: 298.38278
• 单一同位素质量: 298.17936134
• SMILES: c1(C(=O)N2CC(C2)N2CCCCC2)cn2c(nc(c2)C)cc1
• Canonical SMILES: Cc1cn2c(n1)ccc(c2)C(=O)N1CC(C1)N1CCCCC1
• InChI: InChI=1S/C17H22N4O/c1-13-9-20-10-14(5-6-16(20)18-13)17(22)21-11-15(12-21)19-7-3-2-4-8-19/h5-6,9-10,15H,2-4,7-8,11-12H2,1H3
• InChIKey: ZTQWJMSDUJWVPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{2-methylimidazo[1,2-a]pyridine-6-carbonyl}azetidin-3-yl)piperidine
• IUPAC传统名: 1-(1-{2-methylimidazo[1,2-a]pyridine-6-carbonyl}azetidin-3-yl)piperidine
• 别名: 2-methyl-6-[(3-piperidin-1-ylazetidin-1-yl)carbonyl]imidazo[1,2-a]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.657938
• LogD (pH = 7.4): 0.5482221
• Log P: 0.9461648
• 摩尔折射率: 87.262 cm^3
• 极化性: 32.68704 Å^3
• 极化表面积: 40.85 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.92
• LOG S: -2.16
• 极化表面积: 40.85 Å^2
• 可自由旋转的化学键: 2