4-{[6-(4-methanesulfonylphenyl)pyridin-3-yl]methyl}morpholine

• ChemBase编号: 387539
• 分子式: C17H20N2O3S
• 平均质量: 332.4173
• 单一同位素质量: 332.11946351
• SMILES: S(=O)(=O)(c1ccc(c2ncc(CN3CCOCC3)cc2)cc1)C
• Canonical SMILES: CS(=O)(=O)c1ccc(cc1)c1ccc(cn1)CN1CCOCC1
• InChI: InChI=1S/C17H20N2O3S/c1-23(20,21)16-5-3-15(4-6-16)17-7-2-14(12-18-17)13-19-8-10-22-11-9-19/h2-7,12H,8-11,13H2,1H3
• InChIKey: MZJDJBPMFPQAFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[6-(4-methanesulfonylphenyl)pyridin-3-yl]methyl}morpholine
• IUPAC传统名: 4-{[6-(4-methanesulfonylphenyl)pyridin-3-yl]methyl}morpholine
• 别名: 4-({6-[4-(methylsulfonyl)phenyl]pyridin-3-yl}methyl)morpholine

理论计算性质

JChem

• Acid pKa: 19.687096
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.1300884
• LogD (pH = 7.4): 1.2733614
• Log P: 1.351854
• 摩尔折射率: 90.2861 cm^3
• 极化性: 37.05147 Å^3
• 极化表面积: 59.5 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: 5
• 质子供体: 0
• Log P: -0.24
• LOG S: -0.41
• 极化表面积: 59.5 Å^2
• 可自由旋转的化学键: 4