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

• ChemBase编号: 700845
• 分子式: C16H26N2O3S
• 平均质量: 326.45424
• 单一同位素质量: 326.1664137
• SMILES: S(=O)(=O)(c1cc(c(cc1C)C)OC)NCC1CN(CCC1)C
• Canonical SMILES: COc1cc(c(cc1C)C)S(=O)(=O)NCC1CCCN(C1)C
• InChI: InChI=1S/C16H26N2O3S/c1-12-8-13(2)16(9-15(12)21-4)22(19,20)17-10-14-6-5-7-18(3)11-14/h8-9,14,17H,5-7,10-11H2,1-4H3
• InChIKey: MOBHUFOVKBLEFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-2,4-dimethyl-N-[(1-methylpiperidin-3-yl)methyl]benzene-1-sulfonamide
• IUPAC传统名: 5-methoxy-2,4-dimethyl-N-[(1-methylpiperidin-3-yl)methyl]benzenesulfonamide
• 别名: 5-methoxy-2,4-dimethyl-N-[(1-methylpiperidin-3-yl)methyl]benzenesulfonamide

理论计算性质

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 10.417081
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.3333092
• LogD (pH = 7.4): 1.43675
• Log P: 2.2010877
• 摩尔折射率: 89.8285 cm^3
• 极化性: 35.341915 Å^3
• 极化表面积: 58.64 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1
• Log P: 3.08
• LOG S: -3.2
• 极化表面积: 58.64 Å^2