5-methanesulfonyl-2-phenyl-4-(piperidin-3-yl)pyrimidine

• ChemBase编号: 415379
• 分子式: C16H19N3O2S
• 平均质量: 317.40596
• 单一同位素质量: 317.11979786
• SMILES: c1(S(=O)(=O)C)c(nc(nc1)c1ccccc1)C1CNCCC1
• Canonical SMILES: CS(=O)(=O)c1cnc(nc1C1CCCNC1)c1ccccc1
• InChI: InChI=1S/C16H19N3O2S/c1-22(20,21)14-11-18-16(12-6-3-2-4-7-12)19-15(14)13-8-5-9-17-10-13/h2-4,6-7,11,13,17H,5,8-10H2,1H3
• InChIKey: SIOHFRKKSVUXPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methanesulfonyl-2-phenyl-4-(piperidin-3-yl)pyrimidine
• IUPAC传统名: 5-methanesulfonyl-2-phenyl-4-(piperidin-3-yl)pyrimidine
• 别名: 5-(methylsulfonyl)-2-phenyl-4-piperidin-3-ylpyrimidine

理论计算性质

JChem

• Acid pKa: 19.553768
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6007605
• LogD (pH = 7.4): -0.22632897
• Log P: 1.6175884
• 摩尔折射率: 97.0061 cm^3
• 极化性: 34.72556 Å^3
• 极化表面积: 71.95 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: 5
• 质子供体: 1
• Log P: 0.93
• LOG S: -1.3
• 极化表面积: 71.95 Å^2
• 可自由旋转的化学键: 3