2-[1-(1,7-dimethyl-1H-indole-2-carbonyl)piperidin-3-yl]-1H-1,3-benzodiazole

• ChemBase编号: 448806
• 分子式: C23H24N4O
• 平均质量: 372.46286
• 单一同位素质量: 372.19501141
• SMILES: c1(n(c2c(c1)cccc2C)C)C(=O)N1CC(c2nc3c([nH]2)cccc3)CCC1
• Canonical SMILES: O=C(c1cc2c(n1C)c(C)ccc2)N1CCCC(C1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C23H24N4O/c1-15-7-5-8-16-13-20(26(2)21(15)16)23(28)27-12-6-9-17(14-27)22-24-18-10-3-4-11-19(18)25-22/h3-5,7-8,10-11,13,17H,6,9,12,14H2,1-2H3,(H,24,25)
• InChIKey: MLGBLESXOJMYBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(1,7-dimethyl-1H-indole-2-carbonyl)piperidin-3-yl]-1H-1,3-benzodiazole
• IUPAC传统名: 2-[1-(1,7-dimethylindole-2-carbonyl)piperidin-3-yl]-1H-1,3-benzodiazole
• 别名: 2-{1-[(1,7-dimethyl-1H-indol-2-yl)carbonyl]-3-piperidinyl}-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 11.727526
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.663453
• LogD (pH = 7.4): 3.8587844
• Log P: 3.8620315
• 摩尔折射率: 110.8251 cm^3
• 极化性: 44.348705 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: 2.68
• LOG S: -5.31
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 2