5-[4-(2,6-dimethylpyridin-4-yl)piperazine-1-carbonyl]-1-ethyl-1H-indole

• ChemBase编号: 822786
• 分子式: C22H26N4O
• 平均质量: 362.46804
• 单一同位素质量: 362.21066147
• SMILES: C(=O)(N1CCN(c2cc(nc(c2)C)C)CC1)c1cc2c(n(cc2)CC)cc1
• Canonical SMILES: CCn1ccc2c1ccc(c2)C(=O)N1CCN(CC1)c1cc(C)nc(c1)C
• InChI: InChI=1S/C22H26N4O/c1-4-24-8-7-18-15-19(5-6-21(18)24)22(27)26-11-9-25(10-12-26)20-13-16(2)23-17(3)14-20/h5-8,13-15H,4,9-12H2,1-3H3
• InChIKey: OQLIJOYYPZEKJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(2,6-dimethylpyridin-4-yl)piperazine-1-carbonyl]-1-ethyl-1H-indole
• IUPAC传统名: 5-[4-(2,6-dimethylpyridin-4-yl)piperazine-1-carbonyl]-1-ethylindole
• 别名: 5-{[4-(2,6-dimethyl-4-pyridinyl)-1-piperazinyl]carbonyl}-1-ethyl-1H-indole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.82238835
• LogD (pH = 7.4): 1.1217191
• Log P: 2.733792
• 摩尔折射率: 109.2363 cm^3
• 极化性: 41.983143 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.42
• LOG S: -3.91
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3