1-(1-{7-methylimidazo[1,2-a]pyridine-2-carbonyl}piperidin-4-yl)-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase编号: 856093
• 分子式: C21H21N5O2
• 平均质量: 375.42374
• 单一同位素质量: 375.16952494
• SMILES: c1(nc2n(c1)ccc(c2)C)C(=O)N1CCC(n2c(=O)[nH]c3c2cccc3)CC1
• Canonical SMILES: Cc1ccn2c(c1)nc(c2)C(=O)N1CCC(CC1)n1c(=O)[nH]c2c1cccc2
• InChI: InChI=1S/C21H21N5O2/c1-14-6-9-25-13-17(22-19(25)12-14)20(27)24-10-7-15(8-11-24)26-18-5-3-2-4-16(18)23-21(26)28/h2-6,9,12-13,15H,7-8,10-11H2,1H3,(H,23,28)
• InChIKey: WSEXCXSXPARFHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{7-methylimidazo[1,2-a]pyridine-2-carbonyl}piperidin-4-yl)-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC传统名: 1-(1-{7-methylimidazo[1,2-a]pyridine-2-carbonyl}piperidin-4-yl)-3H-1,3-benzodiazol-2-one
• 别名: 1-{1-[(7-methylimidazo[1,2-a]pyridin-2-yl)carbonyl]piperidin-4-yl}-1,3-dihydro-2H-benzimidazol-2-one

理论计算性质

JChem

• Acid pKa: 12.898571
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9790586
• LogD (pH = 7.4): 1.9837968
• Log P: 1.983859
• 摩尔折射率: 108.0511 cm^3
• 极化性: 39.408928 Å^3
• 极化表面积: 69.95 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: 1.57
• LOG S: -3.28
• 极化表面积: 75.4 Å^2
• 可自由旋转的化学键: 2