N,N-dimethyl-4-(1-methyl-1H-indole-6-carbonyl)piperazine-1-sulfonamide

• ChemBase编号: 666957
• 分子式: C16H22N4O3S
• 平均质量: 350.43588
• 单一同位素质量: 350.14126158
• SMILES: S(=O)(=O)(N1CCN(C(=O)c2cc3n(ccc3cc2)C)CC1)N(C)C
• Canonical SMILES: O=C(c1ccc2c(c1)n(C)cc2)N1CCN(CC1)S(=O)(=O)N(C)C
• InChI: InChI=1S/C16H22N4O3S/c1-17(2)24(22,23)20-10-8-19(9-11-20)16(21)14-5-4-13-6-7-18(3)15(13)12-14/h4-7,12H,8-11H2,1-3H3
• InChIKey: IQEFUHXFCQRQPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-4-(1-methyl-1H-indole-6-carbonyl)piperazine-1-sulfonamide
• IUPAC传统名: N,N-dimethyl-4-(1-methylindole-6-carbonyl)piperazine-1-sulfonamide
• 别名: N,N-dimethyl-4-[(1-methyl-1H-indol-6-yl)carbonyl]-1-piperazinesulfonamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.15402535
• LogD (pH = 7.4): 0.15402675
• Log P: 0.15402676
• 摩尔折射率: 93.4034 cm^3
• 极化性: 37.288605 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: -1.11
• LOG S: -2.12
• 极化表面积: 65.86 Å^2
• 可自由旋转的化学键: 1