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

• ChemBase编号: 649948
• 分子式: C21H21N5O
• 平均质量: 359.42434
• 单一同位素质量: 359.17461032
• SMILES: c1(n2c(nc1C)cccc2)C(=O)N1CC(c2nc3c([nH]2)cccc3)CCC1
• Canonical SMILES: Cc1nc2n(c1C(=O)N1CCCC(C1)c1nc3c([nH]1)cccc3)cccc2
• InChI: InChI=1S/C21H21N5O/c1-14-19(26-12-5-4-10-18(26)22-14)21(27)25-11-6-7-15(13-25)20-23-16-8-2-3-9-17(16)24-20/h2-5,8-10,12,15H,6-7,11,13H2,1H3,(H,23,24)
• InChIKey: ZFWUVJHZAKRVTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{2-methylimidazo[1,2-a]pyridine-3-carbonyl}piperidin-3-yl)-1H-1,3-benzodiazole
• IUPAC传统名: 2-(1-{2-methylimidazo[1,2-a]pyridine-3-carbonyl}piperidin-3-yl)-1H-1,3-benzodiazole
• 别名: 2-{1-[(2-methylimidazo[1,2-a]pyridin-3-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): 1.6790651
• LogD (pH = 7.4): 1.939695
• Log P: 1.9438457
• 摩尔折射率: 104.2706 cm^3
• 极化性: 40.283585 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: 2.55
• LOG S: -5.11
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 2