2-[({1-[(4-methanesulfonylphenyl)methyl]piperidin-3-yl}oxy)methyl]pyridine

• ChemBase编号: 588529
• 分子式: C19H24N2O3S
• 平均质量: 360.47046
• 单一同位素质量: 360.15076364
• SMILES: S(=O)(=O)(c1ccc(CN2CC(OCc3ncccc3)CCC2)cc1)C
• Canonical SMILES: CS(=O)(=O)c1ccc(cc1)CN1CCCC(C1)OCc1ccccn1
• InChI: InChI=1S/C19H24N2O3S/c1-25(22,23)19-9-7-16(8-10-19)13-21-12-4-6-18(14-21)24-15-17-5-2-3-11-20-17/h2-3,5,7-11,18H,4,6,12-15H2,1H3
• InChIKey: UORIFKLBFQBZRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[({1-[(4-methanesulfonylphenyl)methyl]piperidin-3-yl}oxy)methyl]pyridine
• IUPAC传统名: 2-[({1-[(4-methanesulfonylphenyl)methyl]piperidin-3-yl}oxy)methyl]pyridine
• 别名: 2-[({1-[4-(methylsulfonyl)benzyl]piperidin-3-yl}oxy)methyl]pyridine

理论计算性质

JChem

• Acid pKa: 19.698076
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0688571
• LogD (pH = 7.4): 1.7410322
• Log P: 1.7618127
• 摩尔折射率: 98.7925 cm^3
• 极化性: 39.37265 Å^3
• 极化表面积: 59.5 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.76
• LOG S: -0.17
• 极化表面积: 59.5 Å^2
• 可自由旋转的化学键: 6