[(6-chloropyridin-3-yl)methyl][(4-methanesulfonylphenyl)methyl]methylamine

• ChemBase编号: 344496
• 分子式: C15H17ClN2O2S
• 平均质量: 324.82568
• 单一同位素质量: 324.06992647
• SMILES: S(=O)(=O)(c1ccc(CN(Cc2cnc(Cl)cc2)C)cc1)C
• Canonical SMILES: CN(Cc1ccc(nc1)Cl)Cc1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C15H17ClN2O2S/c1-18(11-13-5-8-15(16)17-9-13)10-12-3-6-14(7-4-12)21(2,19)20/h3-9H,10-11H2,1-2H3
• InChIKey: JBISUSYSAQXUEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(6-chloropyridin-3-yl)methyl][(4-methanesulfonylphenyl)methyl]methylamine
• IUPAC传统名: [(6-chloropyridin-3-yl)methyl][(4-methanesulfonylphenyl)methyl]methylamine
• 别名: 1-(6-chloropyridin-3-yl)-N-methyl-N-[4-(methylsulfonyl)benzyl]methanamine

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): 1.4006313
• LogD (pH = 7.4): 2.0654175
• Log P: 2.0859737
• 摩尔折射率: 86.9261 cm^3
• 极化性: 33.97885 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: 1.4
• LOG S: -1.76
• 极化表面积: 50.27 Å^2
• 可自由旋转的化学键: 5