4-[5-methanesulfonyl-4-(piperidin-3-yl)pyrimidin-2-yl]phenol

• ChemBase编号: 763501
• 分子式: C16H19N3O3S
• 平均质量: 333.40536
• 单一同位素质量: 333.11471248
• SMILES: c1(S(=O)(=O)C)c(nc(nc1)c1ccc(cc1)O)C1CNCCC1
• Canonical SMILES: Oc1ccc(cc1)c1ncc(c(n1)C1CCCNC1)S(=O)(=O)C
• InChI: InChI=1S/C16H19N3O3S/c1-23(21,22)14-10-18-16(11-4-6-13(20)7-5-11)19-15(14)12-3-2-8-17-9-12/h4-7,10,12,17,20H,2-3,8-9H2,1H3
• InChIKey: RCURWWCIZSSOQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-methanesulfonyl-4-(piperidin-3-yl)pyrimidin-2-yl]phenol
• IUPAC传统名: 4-[5-methanesulfonyl-4-(piperidin-3-yl)pyrimidin-2-yl]phenol
• 别名: 4-[5-(methylsulfonyl)-4-piperidin-3-ylpyrimidin-2-yl]phenol

理论计算性质

JChem

• Acid pKa: 8.90253
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.8750552
• LogD (pH = 7.4): -0.49608323
• Log P: 0.68548524
• 摩尔折射率: 98.987 cm^3
• 极化性: 35.33493 Å^3
• 极化表面积: 92.18 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.56
• LOG S: -0.52
• 极化表面积: 92.18 Å^2
• 可自由旋转的化学键: 3