[(4-methanesulfonylphenyl)methyl](methyl)[1-(pyridin-2-yl)ethyl]amine

• ChemBase编号: 816647
• 分子式: C16H20N2O2S
• 平均质量: 304.4072
• 单一同位素质量: 304.12454889
• SMILES: S(=O)(=O)(c1ccc(CN(C(c2ncccc2)C)C)cc1)C
• Canonical SMILES: CN(C(c1ccccn1)C)Cc1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C16H20N2O2S/c1-13(16-6-4-5-11-17-16)18(2)12-14-7-9-15(10-8-14)21(3,19)20/h4-11,13H,12H2,1-3H3
• InChIKey: MRKAZHCVDGBLKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(4-methanesulfonylphenyl)methyl](methyl)[1-(pyridin-2-yl)ethyl]amine
• IUPAC传统名: [(4-methanesulfonylphenyl)methyl](methyl)[1-(pyridin-2-yl)ethyl]amine
• 别名: N-methyl-N-[4-(methylsulfonyl)benzyl]-1-pyridin-2-ylethanamine

理论计算性质

JChem

• Acid pKa: 19.698076
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.531265
• LogD (pH = 7.4): 1.9043736
• Log P: 1.9119879
• 摩尔折射率: 85.0317 cm^3
• 极化性: 33.88548 Å^3
• 极化表面积: 50.27 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.92
• LOG S: 0.11
• 极化表面积: 50.27 Å^2
• 可自由旋转的化学键: 5