4-{[3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]methyl}-N-methylbenzene-1-sulfonamide

• ChemBase编号: 454504
• 分子式: C17H28N2O4S
• 平均质量: 356.48022
• 单一同位素质量: 356.17697839
• SMILES: S(=O)(=O)(c1ccc(CN2CC(CO)(CCC2)CCOC)cc1)NC
• Canonical SMILES: COCCC1(CO)CCCN(C1)Cc1ccc(cc1)S(=O)(=O)NC
• InChI: InChI=1S/C17H28N2O4S/c1-18-24(21,22)16-6-4-15(5-7-16)12-19-10-3-8-17(13-19,14-20)9-11-23-2/h4-7,18,20H,3,8-14H2,1-2H3
• InChIKey: AZQJCUJMWDYHFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]methyl}-N-methylbenzene-1-sulfonamide
• IUPAC传统名: 4-{[3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]methyl}-N-methylbenzenesulfonamide
• 别名: 4-{[3-(hydroxymethyl)-3-(2-methoxyethyl)-1-piperidinyl]methyl}-N-methylbenzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.177522
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.6076965
• LogD (pH = 7.4): 0.13108999
• Log P: 0.7079346
• 摩尔折射率: 95.7226 cm^3
• 极化性: 37.978153 Å^3
• 极化表面积: 78.87 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: 2
• Log P: 0.34
• LOG S: -1.08
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 7