4-[(2,3-dimethyl-1H-indol-7-yl)methyl]-N,N-dimethylpiperazine-1-sulfonamide

• ChemBase编号: 384078
• 分子式: C17H26N4O2S
• 平均质量: 350.47894
• 单一同位素质量: 350.17764709
• SMILES: S(=O)(=O)(N1CCN(Cc2c3[nH]c(c(c3ccc2)C)C)CC1)N(C)C
• Canonical SMILES: Cc1c(C)[nH]c2c1cccc2CN1CCN(CC1)S(=O)(=O)N(C)C
• InChI: InChI=1S/C17H26N4O2S/c1-13-14(2)18-17-15(6-5-7-16(13)17)12-20-8-10-21(11-9-20)24(22,23)19(3)4/h5-7,18H,8-12H2,1-4H3
• InChIKey: BBPXQLRBRSRRDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2,3-dimethyl-1H-indol-7-yl)methyl]-N,N-dimethylpiperazine-1-sulfonamide
• IUPAC传统名: 4-[(2,3-dimethyl-1H-indol-7-yl)methyl]-N,N-dimethylpiperazine-1-sulfonamide
• 别名: 4-[(2,3-dimethyl-1H-indol-7-yl)methyl]-N,N-dimethylpiperazine-1-sulfonamide

理论计算性质

JChem

• Acid pKa: 17.269543
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.07018153
• LogD (pH = 7.4): 1.2091403
• Log P: 1.2867378
• 摩尔折射率: 98.3685 cm^3
• 极化性: 39.57753 Å^3
• 极化表面积: 59.65 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: 3
• 质子供体: 1
• Log P: 0.83
• LOG S: -1.46
• 极化表面积: 59.65 Å^2
• 可自由旋转的化学键: 2