[(4-methanesulfonylphenyl)methyl](pyridin-3-ylmethyl)(thiophen-3-ylmethyl)amine

• ChemBase编号: 761156
• 分子式: C19H20N2O2S2
• 平均质量: 372.5043
• 单一同位素质量: 372.09661989
• SMILES: S(=O)(=O)(c1ccc(CN(Cc2cscc2)Cc2cnccc2)cc1)C
• Canonical SMILES: CS(=O)(=O)c1ccc(cc1)CN(Cc1cscc1)Cc1cccnc1
• InChI: InChI=1S/C19H20N2O2S2/c1-25(22,23)19-6-4-16(5-7-19)12-21(14-18-8-10-24-15-18)13-17-3-2-9-20-11-17/h2-11,15H,12-14H2,1H3
• InChIKey: KIJVEDRVWYDFAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(4-methanesulfonylphenyl)methyl](pyridin-3-ylmethyl)(thiophen-3-ylmethyl)amine
• IUPAC传统名: [(4-methanesulfonylphenyl)methyl](pyridin-3-ylmethyl)(thiophen-3-ylmethyl)amine
• 别名: 1-[4-(methylsulfonyl)phenyl]-N-(pyridin-3-ylmethyl)-N-(3-thienylmethyl)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): 2.2683523
• LogD (pH = 7.4): 2.7550719
• Log P: 2.766667
• 摩尔折射率: 102.7784 cm^3
• 极化性: 40.283436 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: 1.92
• LOG S: -1.25
• 极化表面积: 50.27 Å^2
• 可自由旋转的化学键: 7