[2-({4-[(4-methanesulfonylphenyl)methyl]piperazin-1-yl}methyl)phenyl]methanol

• ChemBase编号: 631245
• 分子式: C20H26N2O3S
• 平均质量: 374.49704
• 单一同位素质量: 374.1664137
• SMILES: S(=O)(=O)(c1ccc(CN2CCN(Cc3c(CO)cccc3)CC2)cc1)C
• Canonical SMILES: OCc1ccccc1CN1CCN(CC1)Cc1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C20H26N2O3S/c1-26(24,25)20-8-6-17(7-9-20)14-21-10-12-22(13-11-21)15-18-4-2-3-5-19(18)16-23/h2-9,23H,10-16H2,1H3
• InChIKey: CNYXFHSZAREAKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-({4-[(4-methanesulfonylphenyl)methyl]piperazin-1-yl}methyl)phenyl]methanol
• IUPAC传统名: [2-({4-[(4-methanesulfonylphenyl)methyl]piperazin-1-yl}methyl)phenyl]methanol
• 别名: [2-({4-[4-(methylsulfonyl)benzyl]piperazin-1-yl}methyl)phenyl]methanol

理论计算性质

JChem

• Acid pKa: 14.946124
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.64035136
• LogD (pH = 7.4): 1.5209503
• Log P: 1.5591941
• 摩尔折射率: 106.0829 cm^3
• 极化性: 41.72066 Å^3
• 极化表面积: 60.85 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: 1
• Log P: 1.44
• LOG S: -2.15
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 6