4-methyl-2-(1-{6-methylimidazo[1,2-a]pyridine-2-carbonyl}piperidin-3-yl)-1H-1,3-benzodiazole

• ChemBase编号: 353222
• 分子式: C22H23N5O
• 平均质量: 373.45092
• 单一同位素质量: 373.19026038
• SMILES: c1(nc2n(c1)cc(cc2)C)C(=O)N1CC(c2nc3c([nH]2)cccc3C)CCC1
• Canonical SMILES: Cc1ccc2n(c1)cc(n2)C(=O)N1CCCC(C1)c1[nH]c2c(n1)c(C)ccc2
• InChI: InChI=1S/C22H23N5O/c1-14-8-9-19-23-18(13-27(19)11-14)22(28)26-10-4-6-16(12-26)21-24-17-7-3-5-15(2)20(17)25-21/h3,5,7-9,11,13,16H,4,6,10,12H2,1-2H3,(H,24,25)
• InChIKey: LZPYASTYSZSHKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-2-(1-{6-methylimidazo[1,2-a]pyridine-2-carbonyl}piperidin-3-yl)-1H-1,3-benzodiazole
• IUPAC传统名: 4-methyl-2-(1-{6-methylimidazo[1,2-a]pyridine-2-carbonyl}piperidin-3-yl)-1H-1,3-benzodiazole
• 别名: 4-methyl-2-{1-[(6-methylimidazo[1,2-a]pyridin-2-yl)carbonyl]-3-piperidinyl}-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): 2.954528
• LogD (pH = 7.4): 3.2982483
• Log P: 3.3051674
• 摩尔折射率: 109.512 cm^3
• 极化性: 42.047226 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: 2.74
• LOG S: -5.37
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 2