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

• ChemBase编号: 775742
• 分子式: C18H30N2O4S
• 平均质量: 370.5068
• 单一同位素质量: 370.19262845
• SMILES: S(=O)(=O)(c1c(cc(cc1)C)OC)N(C1CCN(CC1)C)CCCOC
• Canonical SMILES: COCCCN(S(=O)(=O)c1ccc(cc1OC)C)C1CCN(CC1)C
• InChI: InChI=1S/C18H30N2O4S/c1-15-6-7-18(17(14-15)24-4)25(21,22)20(10-5-13-23-3)16-8-11-19(2)12-9-16/h6-7,14,16H,5,8-13H2,1-4H3
• InChIKey: YXOXTCOTDYHRLZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.7619596
• LogD (pH = 7.4): 0.94419813
• Log P: 1.4221692
• 摩尔折射率: 100.8737 cm^3
• 极化性: 39.80242 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.85
• LOG S: -3.33
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 7