2-[2-(4-hydroxyphenyl)ethyl]-N,N-dimethylpiperidine-1-sulfonamide

• ChemBase编号: 647919
• 分子式: C15H24N2O3S
• 平均质量: 312.42766
• 单一同位素质量: 312.15076364
• SMILES: S(=O)(=O)(N1C(CCc2ccc(cc2)O)CCCC1)N(C)C
• Canonical SMILES: Oc1ccc(cc1)CCC1CCCCN1S(=O)(=O)N(C)C
• InChI: InChI=1S/C15H24N2O3S/c1-16(2)21(19,20)17-12-4-3-5-14(17)9-6-13-7-10-15(18)11-8-13/h7-8,10-11,14,18H,3-6,9,12H2,1-2H3
• InChIKey: PIMWCGBZRVXWJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(4-hydroxyphenyl)ethyl]-N,N-dimethylpiperidine-1-sulfonamide
• IUPAC传统名: 2-[2-(4-hydroxyphenyl)ethyl]-N,N-dimethylpiperidine-1-sulfonamide
• 别名: 2-[2-(4-hydroxyphenyl)ethyl]-N,N-dimethyl-1-piperidinesulfonamide

理论计算性质

JChem

• Acid pKa: 9.505602
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9676273
• LogD (pH = 7.4): 1.9642987
• Log P: 1.9676712
• 摩尔折射率: 84.1901 cm^3
• 极化性: 33.619053 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.34
• LOG S: -2.04
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 3