4-[(1-ethyl-1H-indol-6-yl)methyl]-N,N-dimethylpiperazine-1-sulfonamide

• ChemBase编号: 782486
• 分子式: C17H26N4O2S
• 平均质量: 350.47894
• 单一同位素质量: 350.17764709
• SMILES: S(=O)(=O)(N1CCN(Cc2cc3n(ccc3cc2)CC)CC1)N(C)C
• Canonical SMILES: CCn1ccc2c1cc(cc2)CN1CCN(CC1)S(=O)(=O)N(C)C
• InChI: InChI=1S/C17H26N4O2S/c1-4-20-8-7-16-6-5-15(13-17(16)20)14-19-9-11-21(12-10-19)24(22,23)18(2)3/h5-8,13H,4,9-12,14H2,1-3H3
• InChIKey: BJCANAUZKCTZCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1-ethyl-1H-indol-6-yl)methyl]-N,N-dimethylpiperazine-1-sulfonamide
• IUPAC传统名: 4-[(1-ethylindol-6-yl)methyl]-N,N-dimethylpiperazine-1-sulfonamide
• 别名: 4-[(1-ethyl-1H-indol-6-yl)methyl]-N,N-dimethylpiperazine-1-sulfonamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.24246445
• LogD (pH = 7.4): 1.1166689
• Log P: 1.154239
• 摩尔折射率: 97.8229 cm^3
• 极化性: 39.65359 Å^3
• 极化表面积: 48.79 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: 3
• 质子供体: 0
• Log P: 0.84
• LOG S: -1.47
• 极化表面积: 48.79 Å^2
• 可自由旋转的化学键: 3