[(4-methanesulfonylphenyl)methyl](2-methylpropyl)(pyridin-2-ylmethyl)amine

• ChemBase编号: 355017
• 分子式: C18H24N2O2S
• 平均质量: 332.46036
• 单一同位素质量: 332.15584902
• SMILES: S(=O)(=O)(c1ccc(CN(Cc2ncccc2)CC(C)C)cc1)C
• Canonical SMILES: CC(CN(Cc1ccccn1)Cc1ccc(cc1)S(=O)(=O)C)C
• InChI: InChI=1S/C18H24N2O2S/c1-15(2)12-20(14-17-6-4-5-11-19-17)13-16-7-9-18(10-8-16)23(3,21)22/h4-11,15H,12-14H2,1-3H3
• InChIKey: MYNGZHJRFCDMKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(4-methanesulfonylphenyl)methyl](2-methylpropyl)(pyridin-2-ylmethyl)amine
• IUPAC传统名: [(4-methanesulfonylphenyl)methyl](2-methylpropyl)(pyridin-2-ylmethyl)amine
• 别名: 2-methyl-N-[4-(methylsulfonyl)benzyl]-N-(pyridin-2-ylmethyl)propan-1-amine

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): 1.7864441
• LogD (pH = 7.4): 2.5592644
• Log P: 2.5875268
• 摩尔折射率: 94.282 cm^3
• 极化性: 37.5721 Å^3
• 极化表面积: 50.27 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: 4
• 质子供体: 0
• Log P: 2.06
• LOG S: -1.08
• 极化表面积: 50.27 Å^2
• 可自由旋转的化学键: 7