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

• ChemBase编号: 351090
• 分子式: C23H24N4O
• 平均质量: 372.46286
• 单一同位素质量: 372.19501141
• SMILES: c1([nH]c2c(c1C)cccc2)C(=O)N1CC(c2nc3c([nH]2)cccc3C)CCC1
• Canonical SMILES: O=C(c1[nH]c2c(c1C)cccc2)N1CCCC(C1)c1nc2c([nH]1)cccc2C
• InChI: InChI=1S/C23H24N4O/c1-14-7-5-11-19-20(14)26-22(25-19)16-8-6-12-27(13-16)23(28)21-15(2)17-9-3-4-10-18(17)24-21/h3-5,7,9-11,16,24H,6,8,12-13H2,1-2H3,(H,25,26)
• InChIKey: DBRATPHQEGEMGE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.215409
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.8100471
• LogD (pH = 7.4): 4.1449704
• Log P: 4.151777
• 摩尔折射率: 110.9696 cm^3
• 极化性: 44.352135 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