1-(1-{3-fluoro-7-methylimidazo[1,2-a]pyridine-2-carbonyl}azetidin-3-yl)-2-methylpiperidine

• ChemBase编号: 704503
• 分子式: C18H23FN4O
• 平均质量: 330.3998232
• 单一同位素质量: 330.1855896
• SMILES: c1(nc2n(c1F)ccc(c2)C)C(=O)N1CC(N2C(C)CCCC2)C1
• Canonical SMILES: Cc1ccn2c(c1)nc(c2F)C(=O)N1CC(C1)N1CCCCC1C
• InChI: InChI=1S/C18H23FN4O/c1-12-6-8-23-15(9-12)20-16(17(23)19)18(24)21-10-14(11-21)22-7-4-3-5-13(22)2/h6,8-9,13-14H,3-5,7,10-11H2,1-2H3
• InChIKey: SBDLSNNSJXQDMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{3-fluoro-7-methylimidazo[1,2-a]pyridine-2-carbonyl}azetidin-3-yl)-2-methylpiperidine
• IUPAC传统名: 1-(1-{3-fluoro-7-methylimidazo[1,2-a]pyridine-2-carbonyl}azetidin-3-yl)-2-methylpiperidine
• 别名: 3-fluoro-7-methyl-2-{[3-(2-methylpiperidin-1-yl)azetidin-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): 0.073607795
• LogD (pH = 7.4): 1.7486448
• Log P: 2.1621075
• 摩尔折射率: 91.9294 cm^3
• 极化性: 34.21635 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: 1.66
• LOG S: -3.03
• 极化表面积: 40.85 Å^2
• 可自由旋转的化学键: 2