2-ethoxy-5-methyl-N-[(1-methylpiperidin-3-yl)methyl]benzene-1-sulfonamide

• ChemBase编号: 327964
• 分子式: C16H26N2O3S
• 平均质量: 326.45424
• 单一同位素质量: 326.1664137
• SMILES: S(=O)(=O)(c1c(ccc(c1)C)OCC)NCC1CN(CCC1)C
• Canonical SMILES: CCOc1ccc(cc1S(=O)(=O)NCC1CCCN(C1)C)C
• InChI: InChI=1S/C16H26N2O3S/c1-4-21-15-8-7-13(2)10-16(15)22(19,20)17-11-14-6-5-9-18(3)12-14/h7-8,10,14,17H,4-6,9,11-12H2,1-3H3
• InChIKey: GSAXYUIQWWLGME-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.682645
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.46202585
• LogD (pH = 7.4): 1.3042029
• Log P: 1.9252324
• 摩尔折射率: 89.5359 cm^3
• 极化性: 35.417953 Å^3
• 极化表面积: 58.64 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: 1
• Log P: 2.71
• LOG S: -2.89
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5