N-methyl-4-{[4-(pyrrolidin-3-yl)piperazin-1-yl]methyl}benzene-1-sulfonamide

• ChemBase编号: 788910
• 分子式: C16H26N4O2S
• 平均质量: 338.46824
• 单一同位素质量: 338.17764709
• SMILES: S(=O)(=O)(c1ccc(CN2CCN(CC2)C2CCNC2)cc1)NC
• Canonical SMILES: CNS(=O)(=O)c1ccc(cc1)CN1CCN(CC1)C1CNCC1
• InChI: InChI=1S/C16H26N4O2S/c1-17-23(21,22)16-4-2-14(3-5-16)13-19-8-10-20(11-9-19)15-6-7-18-12-15/h2-5,15,17-18H,6-13H2,1H3
• InChIKey: DYXKHOBCOAFLGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-4-{[4-(pyrrolidin-3-yl)piperazin-1-yl]methyl}benzene-1-sulfonamide
• IUPAC传统名: N-methyl-4-{[4-(pyrrolidin-3-yl)piperazin-1-yl]methyl}benzenesulfonamide
• 别名: N-methyl-4-[(4-pyrrolidin-3-ylpiperazin-1-yl)methyl]benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.078046
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.553564
• LogD (pH = 7.4): -2.911715
• Log P: -0.74075615
• 摩尔折射率: 92.9964 cm^3
• 极化性: 37.132782 Å^3
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.81
• LOG S: 0.03
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 4