2-[(1-{5-methylimidazo[1,2-a]pyridine-2-carbonyl}piperidin-3-yl)methyl]-1H-1,3-benzodiazole

• ChemBase编号: 523566
• 分子式: C22H23N5O
• 平均质量: 373.45092
• 单一同位素质量: 373.19026038
• SMILES: c1(nc2n(c1)c(ccc2)C)C(=O)N1CC(Cc2nc3c([nH]2)cccc3)CCC1
• Canonical SMILES: O=C(c1cn2c(n1)cccc2C)N1CCCC(C1)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C22H23N5O/c1-15-6-4-10-21-25-19(14-27(15)21)22(28)26-11-5-7-16(13-26)12-20-23-17-8-2-3-9-18(17)24-20/h2-4,6,8-10,14,16H,5,7,11-13H2,1H3,(H,23,24)
• InChIKey: ZBEJTAGLXFKJNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1-{5-methylimidazo[1,2-a]pyridine-2-carbonyl}piperidin-3-yl)methyl]-1H-1,3-benzodiazole
• IUPAC传统名: 2-[(1-{5-methylimidazo[1,2-a]pyridine-2-carbonyl}piperidin-3-yl)methyl]-1H-1,3-benzodiazole
• 别名: 2-({1-[(5-methylimidazo[1,2-a]pyridin-2-yl)carbonyl]-3-piperidinyl}methyl)-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 11.827973
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.348427
• LogD (pH = 7.4): 2.5844371
• Log P: 2.5885339
• 摩尔折射率: 109.2314 cm^3
• 极化性: 42.12773 Å^3
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.49
• LOG S: -5.16
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 3