4-methyl-2-[1-(1-methyl-1H-indole-6-carbonyl)piperidin-4-yl]-1H-1,3-benzodiazole

• ChemBase编号: 682863
• 分子式: C23H24N4O
• 平均质量: 372.46286
• 单一同位素质量: 372.19501141
• SMILES: n1c([nH]c2c1c(ccc2)C)C1CCN(C(=O)c2cc3n(ccc3cc2)C)CC1
• Canonical SMILES: O=C(c1ccc2c(c1)n(C)cc2)N1CCC(CC1)c1nc2c([nH]1)cccc2C
• InChI: InChI=1S/C23H24N4O/c1-15-4-3-5-19-21(15)25-22(24-19)17-9-12-27(13-10-17)23(28)18-7-6-16-8-11-26(2)20(16)14-18/h3-8,11,14,17H,9-10,12-13H2,1-2H3,(H,24,25)
• InChIKey: PQERINJPBCOHLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-2-[1-(1-methyl-1H-indole-6-carbonyl)piperidin-4-yl]-1H-1,3-benzodiazole
• IUPAC传统名: 4-methyl-2-[1-(1-methylindole-6-carbonyl)piperidin-4-yl]-1H-1,3-benzodiazole
• 别名: 4-methyl-2-{1-[(1-methyl-1H-indol-6-yl)carbonyl]-4-piperidinyl}-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 12.265123
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.4306762
• LogD (pH = 7.4): 3.7789
• Log P: 3.7861228
• 摩尔折射率: 111.1016 cm^3
• 极化性: 44.343395 Å^3
• 极化表面积: 53.92 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: 2
• 质子供体: 1
• Log P: 3.01
• LOG S: -5.6
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 2