{2-[1-(2,4-dimethoxybenzenesulfonyl)piperidin-2-yl]ethyl}dimethylamine

• ChemBase编号: 498952
• 分子式: C17H28N2O4S
• 平均质量: 356.48022
• 单一同位素质量: 356.17697839
• SMILES: S(=O)(=O)(c1c(cc(cc1)OC)OC)N1C(CCN(C)C)CCCC1
• Canonical SMILES: COc1cc(OC)ccc1S(=O)(=O)N1CCCCC1CCN(C)C
• InChI: InChI=1S/C17H28N2O4S/c1-18(2)12-10-14-7-5-6-11-19(14)24(20,21)17-9-8-15(22-3)13-16(17)23-4/h8-9,13-14H,5-7,10-12H2,1-4H3
• InChIKey: ZLUHZHDHATXVOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {2-[1-(2,4-dimethoxybenzenesulfonyl)piperidin-2-yl]ethyl}dimethylamine
• IUPAC传统名: {2-[1-(2,4-dimethoxybenzenesulfonyl)piperidin-2-yl]ethyl}dimethylamine
• 别名: (2-{1-[(2,4-dimethoxyphenyl)sulfonyl]-2-piperidinyl}ethyl)dimethylamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.610755
• LogD (pH = 7.4): -0.15614489
• Log P: 1.7000237
• 摩尔折射率: 95.6324 cm^3
• 极化性: 38.02426 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 6
• 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: -3.23
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 6