4-(1,7-dimethyl-1H-indole-2-carbonyl)-N,N-dimethylpiperazine-1-sulfonamide

• ChemBase编号: 726140
• 分子式: C17H24N4O3S
• 平均质量: 364.46246
• 单一同位素质量: 364.15691165
• SMILES: c1(n(c2c(c1)cccc2C)C)C(=O)N1CCN(S(=O)(=O)N(C)C)CC1
• Canonical SMILES: O=C(c1cc2c(n1C)c(C)ccc2)N1CCN(CC1)S(=O)(=O)N(C)C
• InChI: InChI=1S/C17H24N4O3S/c1-13-6-5-7-14-12-15(19(4)16(13)14)17(22)20-8-10-21(11-9-20)25(23,24)18(2)3/h5-7,12H,8-11H2,1-4H3
• InChIKey: YTLAJJMKZXMBQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1,7-dimethyl-1H-indole-2-carbonyl)-N,N-dimethylpiperazine-1-sulfonamide
• IUPAC传统名: 4-(1,7-dimethylindole-2-carbonyl)-N,N-dimethylpiperazine-1-sulfonamide
• 别名: 4-[(1,7-dimethyl-1H-indol-2-yl)carbonyl]-N,N-dimethyl-1-piperazinesulfonamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.5874479
• LogD (pH = 7.4): 0.58744925
• Log P: 0.58744925
• 摩尔折射率: 98.3221 cm^3
• 极化性: 39.05584 Å^3
• 极化表面积: 65.86 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: -1.02
• LOG S: -2.3
• 极化表面积: 65.86 Å^2
• 可自由旋转的化学键: 1