2-[1-(3,5-dimethyl-1H-indole-2-carbonyl)piperidin-3-yl]-1H-1,3-benzodiazole

• ChemBase编号: 684398
• 分子式: C23H24N4O
• 平均质量: 372.46286
• 单一同位素质量: 372.19501141
• SMILES: c1([nH]c2c(c1C)cc(cc2)C)C(=O)N1CC(c2nc3c([nH]2)cccc3)CCC1
• Canonical SMILES: Cc1ccc2c(c1)c(C)c([nH]2)C(=O)N1CCCC(C1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C23H24N4O/c1-14-9-10-18-17(12-14)15(2)21(24-18)23(28)27-11-5-6-16(13-27)22-25-19-7-3-4-8-20(19)26-22/h3-4,7-10,12,16,24H,5-6,11,13H2,1-2H3,(H,25,26)
• InChIKey: HYYCHVKLWDZAFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(3,5-dimethyl-1H-indole-2-carbonyl)piperidin-3-yl]-1H-1,3-benzodiazole
• IUPAC传统名: 2-[1-(3,5-dimethyl-1H-indole-2-carbonyl)piperidin-3-yl]-1H-1,3-benzodiazole
• 别名: 2-{1-[(3,5-dimethyl-1H-indol-2-yl)carbonyl]-3-piperidinyl}-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 11.7234
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.9531984
• LogD (pH = 7.4): 4.1485295
• Log P: 4.151777
• 摩尔折射率: 110.9696 cm^3
• 极化性: 44.351166 Å^3
• 极化表面积: 64.78 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: 2
• Log P: 2.75
• LOG S: -5.37
• 极化表面积: 64.78 Å^2
• 可自由旋转的化学键: 2