6-{1-[(4-methanesulfonylphenyl)methyl]piperidin-4-yl}-2-methylpyrimidin-4-ol

• ChemBase编号: 727095
• 分子式: C18H23N3O3S
• 平均质量: 361.45852
• 单一同位素质量: 361.14601261
• SMILES: S(=O)(=O)(c1ccc(CN2CCC(c3nc(nc(c3)O)C)CC2)cc1)C
• Canonical SMILES: Oc1cc(nc(n1)C)C1CCN(CC1)Cc1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C18H23N3O3S/c1-13-19-17(11-18(22)20-13)15-7-9-21(10-8-15)12-14-3-5-16(6-4-14)25(2,23)24/h3-6,11,15H,7-10,12H2,1-2H3,(H,19,20,22)
• InChIKey: RFDHMMTXJNXUBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{1-[(4-methanesulfonylphenyl)methyl]piperidin-4-yl}-2-methylpyrimidin-4-ol
• IUPAC传统名: 6-{1-[(4-methanesulfonylphenyl)methyl]piperidin-4-yl}-2-methylpyrimidin-4-ol
• 别名: 2-methyl-6-{1-[4-(methylsulfonyl)benzyl]piperidin-4-yl}pyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 12.693387
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.2556089
• LogD (pH = 7.4): 2.0766623
• Log P: 2.1090305
• 摩尔折射率: 98.5751 cm^3
• 极化性: 38.257347 Å^3
• 极化表面积: 83.39 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: 6
• 质子供体: 1
• Log P: -0.94
• LOG S: -0.03
• 极化表面积: 83.39 Å^2
• 可自由旋转的化学键: 4