3-[6-(1-methanesulfonylpiperidin-4-yl)-2-methylpyrimidin-4-yl]propanoic acid

• ChemBase编号: 62724
• 分子式: C14H21N3O4S
• 平均质量: 327.39924
• 单一同位素质量: 327.12527717
• SMILES: S(=O)(=O)(N1CCC(c2nc(nc(c2)CCC(=O)O)C)CC1)C
• Canonical SMILES: OC(=O)CCc1cc(nc(n1)C)C1CCN(CC1)S(=O)(=O)C
• InChI: InChI=1S/C14H21N3O4S/c1-10-15-12(3-4-14(18)19)9-13(16-10)11-5-7-17(8-6-11)22(2,20)21/h9,11H,3-8H2,1-2H3,(H,18,19)
• InChIKey: JGUGTDDQPJKKPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[6-(1-methanesulfonylpiperidin-4-yl)-2-methylpyrimidin-4-yl]propanoic acid
• IUPAC传统名: 3-[6-(1-methanesulfonylpiperidin-4-yl)-2-methylpyrimidin-4-yl]propanoic acid
• 别名: 3-[6-(1-Methanesulfonyl-piperidin-4-yl)-2-methyl-pyrimidin-4-yl]-propionic acid

登记号

• MDL号: MFCD18381626
• PubChem SID: 162028463
• PubChem CID: 66509804

理论计算性质

• Acid pKa: 4.050338
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.3507255
• LogD (pH = 7.4): -3.038704
• Log P: 0.11994962
• 摩尔折射率: 81.0215 cm^3
• 极化性: 32.074177 Å^3
• 极化表面积: 100.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false