N-benzyl({2-[(1-methylpiperidin-4-yl)oxy]phenyl}amino)sulfonamide

• ChemBase编号: 687308
• 分子式: C19H25N3O3S
• 平均质量: 375.4851
• 单一同位素质量: 375.16166268
• SMILES: S(=O)(=O)(Nc1c(OC2CCN(CC2)C)cccc1)NCc1ccccc1
• Canonical SMILES: CN1CCC(CC1)Oc1ccccc1NS(=O)(=O)NCc1ccccc1
• InChI: InChI=1S/C19H25N3O3S/c1-22-13-11-17(12-14-22)25-19-10-6-5-9-18(19)21-26(23,24)20-15-16-7-3-2-4-8-16/h2-10,17,20-21H,11-15H2,1H3
• InChIKey: PKNQPESWDWDSEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl({2-[(1-methylpiperidin-4-yl)oxy]phenyl}amino)sulfonamide
• IUPAC传统名: N-benzyl({2-[(1-methylpiperidin-4-yl)oxy]phenyl}amino)sulfonamide
• 别名: N-benzyl-N'-{2-[(1-methylpiperidin-4-yl)oxy]phenyl}sulfamide

理论计算性质

JChem

• Acid pKa: 9.267501
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.2014282
• LogD (pH = 7.4): 0.5361547
• Log P: 1.3921307
• 摩尔折射率: 102.9395 cm^3
• 极化性: 41.113857 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.67
• LOG S: -3.21
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5