4-methyl-2-(1-{8-methylimidazo[1,2-a]pyridine-2-carbonyl}piperidin-4-yl)-1H-1,3-benzodiazole

• ChemBase编号: 540233
• 分子式: C22H23N5O
• 平均质量: 373.45092
• 单一同位素质量: 373.19026038
• SMILES: c1(nc2n(c1)cccc2C)C(=O)N1CCC(c2nc3c([nH]2)cccc3C)CC1
• Canonical SMILES: O=C(c1cn2c(n1)c(C)ccc2)N1CCC(CC1)c1nc2c([nH]1)cccc2C
• InChI: InChI=1S/C22H23N5O/c1-14-5-3-7-17-19(14)25-20(23-17)16-8-11-26(12-9-16)22(28)18-13-27-10-4-6-15(2)21(27)24-18/h3-7,10,13,16H,8-9,11-12H2,1-2H3,(H,23,25)
• InChIKey: DTQJCJFUMHCWLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-2-(1-{8-methylimidazo[1,2-a]pyridine-2-carbonyl}piperidin-4-yl)-1H-1,3-benzodiazole
• IUPAC传统名: 4-methyl-2-(1-{8-methylimidazo[1,2-a]pyridine-2-carbonyl}piperidin-4-yl)-1H-1,3-benzodiazole
• 别名: 4-methyl-2-{1-[(8-methylimidazo[1,2-a]pyridin-2-yl)carbonyl]-4-piperidinyl}-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 12.265123
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7857957
• LogD (pH = 7.4): 3.1419353
• Log P: 3.14926
• 摩尔折射率: 109.666 cm^3
• 极化性: 42.04858 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: 2.69
• LOG S: -5.33
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 2