4-[(4-hydroxyquinolin-2-yl)methyl]piperazine-1-sulfonamide

• ChemBase编号: 376292
• 分子式: C14H18N4O3S
• 平均质量: 322.38272
• 单一同位素质量: 322.10996146
• SMILES: S(=O)(=O)(N1CCN(Cc2nc3c(c(c2)O)cccc3)CC1)N
• Canonical SMILES: Oc1cc(CN2CCN(CC2)S(=O)(=O)N)nc2c1cccc2
• InChI: InChI=1S/C14H18N4O3S/c15-22(20,21)18-7-5-17(6-8-18)10-11-9-14(19)12-3-1-2-4-13(12)16-11/h1-4,9H,5-8,10H2,(H,16,19)(H2,15,20,21)
• InChIKey: GVIONWLUAKNAAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-hydroxyquinolin-2-yl)methyl]piperazine-1-sulfonamide
• IUPAC传统名: 4-[(4-hydroxyquinolin-2-yl)methyl]piperazine-1-sulfonamide
• 别名: 4-[(4-hydroxyquinolin-2-yl)methyl]piperazine-1-sulfonamide

理论计算性质

JChem

• Acid pKa: 10.004264
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.12612416
• LogD (pH = 7.4): -0.039163534
• Log P: -0.036797866
• 摩尔折射率: 82.6777 cm^3
• 极化性: 34.38501 Å^3
• 极化表面积: 99.76 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: 5
• 质子供体: 2
• Log P: -0.08
• LOG S: -1.78
• 极化表面积: 99.76 Å^2
• 可自由旋转的化学键: 2