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

• ChemBase编号: 383042
• 分子式: C22H22N4O
• 平均质量: 358.43628
• 单一同位素质量: 358.17936134
• SMILES: n1c([nH]c2c1c(ccc2)C)C1CN(C(=O)c2[nH]c3c(c2)cccc3)CCC1
• Canonical SMILES: O=C(c1cc2c([nH]1)cccc2)N1CCCC(C1)c1nc2c([nH]1)cccc2C
• InChI: InChI=1S/C22H22N4O/c1-14-6-4-10-18-20(14)25-21(24-18)16-8-5-11-26(13-16)22(27)19-12-15-7-2-3-9-17(15)23-19/h2-4,6-7,9-10,12,16,23H,5,8,11,13H2,1H3,(H,24,25)
• InChIKey: QJEYBYIIHKCBAN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.979975
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.2966256
• LogD (pH = 7.4): 3.631545
• Log P: 3.6383553
• 摩尔折射率: 105.9284 cm^3
• 极化性: 42.585846 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: 2.29
• LOG S: -4.88
• 极化表面积: 64.78 Å^2
• 可自由旋转的化学键: 2