2-methoxy-4-methyl-N-[(1-methylpiperidin-3-yl)methyl]benzene-1-sulfonamide

• ChemBase编号: 783668
• 分子式: C15H24N2O3S
• 平均质量: 312.42766
• 单一同位素质量: 312.15076364
• SMILES: S(=O)(=O)(c1c(cc(cc1)C)OC)NCC1CN(CCC1)C
• Canonical SMILES: COc1cc(C)ccc1S(=O)(=O)NCC1CCCN(C1)C
• InChI: InChI=1S/C15H24N2O3S/c1-12-6-7-15(14(9-12)20-3)21(18,19)16-10-13-5-4-8-17(2)11-13/h6-7,9,13,16H,4-5,8,10-11H2,1-3H3
• InChIKey: FINJOTRKSWCOPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-4-methyl-N-[(1-methylpiperidin-3-yl)methyl]benzene-1-sulfonamide
• IUPAC传统名: 2-methoxy-4-methyl-N-[(1-methylpiperidin-3-yl)methyl]benzenesulfonamide
• 别名: 2-methoxy-4-methyl-N-[(1-methylpiperidin-3-yl)methyl]benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 9.8756695
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8269574
• LogD (pH = 7.4): 0.9406827
• Log P: 1.5922515
• 摩尔折射率: 84.7873 cm^3
• 极化性: 33.58023 Å^3
• 极化表面积: 58.64 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: 4
• 质子供体: 1
• Log P: 2.18
• LOG S: -2.33
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 4