2-(1-{3-fluoroimidazo[1,2-a]pyridine-2-carbonyl}piperidin-3-yl)-4-methyl-1H-1,3-benzodiazole

• ChemBase编号: 762219
• 分子式: C21H20FN5O
• 平均质量: 377.4148032
• 单一同位素质量: 377.16518851
• SMILES: c1(c(n2c(n1)cccc2)F)C(=O)N1CC(c2nc3c([nH]2)cccc3C)CCC1
• Canonical SMILES: O=C(c1nc2n(c1F)cccc2)N1CCCC(C1)c1[nH]c2c(n1)c(C)ccc2
• InChI: InChI=1S/C21H20FN5O/c1-13-6-4-8-15-17(13)25-20(23-15)14-7-5-10-26(12-14)21(28)18-19(22)27-11-3-2-9-16(27)24-18/h2-4,6,8-9,11,14H,5,7,10,12H2,1H3,(H,23,25)
• InChIKey: UKGZRUYGOPWKRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{3-fluoroimidazo[1,2-a]pyridine-2-carbonyl}piperidin-3-yl)-4-methyl-1H-1,3-benzodiazole
• IUPAC传统名: 2-(1-{3-fluoroimidazo[1,2-a]pyridine-2-carbonyl}piperidin-3-yl)-4-methyl-1H-1,3-benzodiazole
• 别名: 2-{1-[(3-fluoroimidazo[1,2-a]pyridin-2-yl)carbonyl]-3-piperidinyl}-4-methyl-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 12.237623
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4814103
• LogD (pH = 7.4): 2.8164055
• Log P: 2.8232121
• 摩尔折射率: 104.6417 cm^3
• 极化性: 39.932774 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