N,N-dimethyl-4-(1,3,7-trimethyl-1H-indole-2-carbonyl)piperazine-1-sulfonamide

• ChemBase编号: 705880
• 分子式: C18H26N4O3S
• 平均质量: 378.48904
• 单一同位素质量: 378.17256171
• SMILES: c1(n(c2c(c1C)cccc2C)C)C(=O)N1CCN(S(=O)(=O)N(C)C)CC1
• Canonical SMILES: O=C(c1c(C)c2c(n1C)c(C)ccc2)N1CCN(CC1)S(=O)(=O)N(C)C
• InChI: InChI=1S/C18H26N4O3S/c1-13-7-6-8-15-14(2)17(20(5)16(13)15)18(23)21-9-11-22(12-10-21)26(24,25)19(3)4/h6-8H,9-12H2,1-5H3
• InChIKey: MZRNOEWZIXMRNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-4-(1,3,7-trimethyl-1H-indole-2-carbonyl)piperazine-1-sulfonamide
• IUPAC传统名: N,N-dimethyl-4-(1,3,7-trimethylindole-2-carbonyl)piperazine-1-sulfonamide
• 别名: N,N-dimethyl-4-[(1,3,7-trimethyl-1H-indol-2-yl)carbonyl]piperazine-1-sulfonamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1008693
• LogD (pH = 7.4): 1.1008706
• Log P: 1.1008706
• 摩尔折射率: 103.3633 cm^3
• 极化性: 40.818684 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: -0.56
• LOG S: -2.79
• 极化表面积: 65.86 Å^2
• 可自由旋转的化学键: 1