3-[5-(methanesulfonylmethyl)pyridin-2-yl]-N,N-dimethylaniline

• ChemBase编号: 467885
• 分子式: C15H18N2O2S
• 平均质量: 290.38062
• 单一同位素质量: 290.10889883
• SMILES: S(=O)(=O)(Cc1cnc(c2cc(N(C)C)ccc2)cc1)C
• Canonical SMILES: CN(c1cccc(c1)c1ccc(cn1)CS(=O)(=O)C)C
• InChI: InChI=1S/C15H18N2O2S/c1-17(2)14-6-4-5-13(9-14)15-8-7-12(10-16-15)11-20(3,18)19/h4-10H,11H2,1-3H3
• InChIKey: CNBZZNZYHIEPTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(methanesulfonylmethyl)pyridin-2-yl]-N,N-dimethylaniline
• IUPAC传统名: 3-[5-(methanesulfonylmethyl)pyridin-2-yl]-N,N-dimethylaniline
• 别名: N,N-dimethyl-3-{5-[(methylsulfonyl)methyl]pyridin-2-yl}aniline

理论计算性质

JChem

• Acid pKa: 17.973516
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3964089
• LogD (pH = 7.4): 1.4976975
• Log P: 1.4991378
• 摩尔折射率: 82.0985 cm^3
• 极化性: 33.059006 Å^3
• 极化表面积: 50.27 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.21
• LOG S: -2.35
• 极化表面积: 50.27 Å^2
• 可自由旋转的化学键: 4