2-(1-{3-fluoro-7-methylimidazo[1,2-a]pyridine-2-carbonyl}piperidin-3-yl)-1H-1,3-benzodiazole

• ChemBase编号: 698374
• 分子式: C21H20FN5O
• 平均质量: 377.4148032
• 单一同位素质量: 377.16518851
• SMILES: c1(nc2n(c1F)ccc(c2)C)C(=O)N1CC(c2nc3c([nH]2)cccc3)CCC1
• Canonical SMILES: Cc1ccn2c(c1)nc(c2F)C(=O)N1CCCC(C1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C21H20FN5O/c1-13-8-10-27-17(11-13)25-18(19(27)22)21(28)26-9-4-5-14(12-26)20-23-15-6-2-3-7-16(15)24-20/h2-3,6-8,10-11,14H,4-5,9,12H2,1H3,(H,23,24)
• InChIKey: PLSOQIBNROBFAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{3-fluoro-7-methylimidazo[1,2-a]pyridine-2-carbonyl}piperidin-3-yl)-1H-1,3-benzodiazole
• IUPAC传统名: 2-(1-{3-fluoro-7-methylimidazo[1,2-a]pyridine-2-carbonyl}piperidin-3-yl)-1H-1,3-benzodiazole
• 别名: 2-{1-[(3-fluoro-7-methylimidazo[1,2-a]pyridin-2-yl)carbonyl]-3-piperidinyl}-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 11.727526
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6245565
• LogD (pH = 7.4): 2.8199644
• Log P: 2.8232121
• 摩尔折射率: 104.6417 cm^3
• 极化性: 39.93341 Å^3
• 极化表面积: 66.29 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: 1
• Log P: 2.15
• LOG S: -4.9
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 2