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

• ChemBase编号: 707327
• 分子式: C18H22N2O3S
• 平均质量: 346.44388
• 单一同位素质量: 346.13511357
• SMILES: S(=O)(=O)(c1ccc(CN2CCC(Oc3cnccc3)CC2)cc1)C
• Canonical SMILES: CS(=O)(=O)c1ccc(cc1)CN1CCC(CC1)Oc1cccnc1
• InChI: InChI=1S/C18H22N2O3S/c1-24(21,22)18-6-4-15(5-7-18)14-20-11-8-16(9-12-20)23-17-3-2-10-19-13-17/h2-7,10,13,16H,8-9,11-12,14H2,1H3
• InChIKey: RJPUUHCTBWVSMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({1-[(4-methanesulfonylphenyl)methyl]piperidin-4-yl}oxy)pyridine
• IUPAC传统名: 3-({1-[(4-methanesulfonylphenyl)methyl]piperidin-4-yl}oxy)pyridine
• 别名: 3-({1-[4-(methylsulfonyl)benzyl]piperidin-4-yl}oxy)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): 0.5399774
• LogD (pH = 7.4): 1.1724741
• Log P: 1.18949
• 摩尔折射率: 94.4316 cm^3
• 极化性: 37.521763 Å^3
• 极化表面积: 59.5 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: 5
• 质子供体: 0
• Log P: 1.17
• LOG S: -1.72
• 极化表面积: 59.5 Å^2
• 可自由旋转的化学键: 5