2-[(4-methanesulfonylpiperazin-1-yl)methyl]-6-methylquinolin-4-ol

• ChemBase编号: 546473
• 分子式: C16H21N3O3S
• 平均质量: 335.42124
• 单一同位素质量: 335.13036255
• SMILES: S(=O)(=O)(N1CCN(Cc2nc3c(c(c2)O)cc(cc3)C)CC1)C
• Canonical SMILES: Cc1ccc2c(c1)c(O)cc(n2)CN1CCN(CC1)S(=O)(=O)C
• InChI: InChI=1S/C16H21N3O3S/c1-12-3-4-15-14(9-12)16(20)10-13(17-15)11-18-5-7-19(8-6-18)23(2,21)22/h3-4,9-10H,5-8,11H2,1-2H3,(H,17,20)
• InChIKey: RWQFYGPYIWXPPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-methanesulfonylpiperazin-1-yl)methyl]-6-methylquinolin-4-ol
• IUPAC传统名: 2-[(4-methanesulfonylpiperazin-1-yl)methyl]-6-methylquinolin-4-ol
• 别名: 6-methyl-2-{[4-(methylsulfonyl)piperazin-1-yl]methyl}quinolin-4-ol

理论计算性质

JChem

• Acid pKa: 10.241965
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.83218217
• LogD (pH = 7.4): 0.9305995
• Log P: 0.9326779
• 摩尔折射率: 88.9442 cm^3
• 极化性: 36.459446 Å^3
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.95
• LOG S: -2.3
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 2