3-{[1-(4-fluorobenzenesulfonyl)piperidin-3-yl]formamido}propanoic acid

• ChemBase编号: 122063
• 分子式: C15H19FN2O5S
• 平均质量: 358.3851632
• 单一同位素质量: 358.09987094
• SMILES: S(=O)(=O)(N1CC(C(=O)NCCC(=O)O)CCC1)c1ccc(cc1)F
• Canonical SMILES: OC(=O)CCNC(=O)C1CCCN(C1)S(=O)(=O)c1ccc(cc1)F
• InChI: InChI=1S/C15H19FN2O5S/c16-12-3-5-13(6-4-12)24(22,23)18-9-1-2-11(10-18)15(21)17-8-7-14(19)20/h3-6,11H,1-2,7-10H2,(H,17,21)(H,19,20)
• InChIKey: AAKPWRIZWQJRRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[1-(4-fluorobenzenesulfonyl)piperidin-3-yl]formamido}propanoic acid
• IUPAC传统名: 3-{[1-(4-fluorobenzenesulfonyl)piperidin-3-yl]formamido}propanoic acid
• 别名: 3-(1-((4-fluorophenyl)sulfonyl)piperidine-3-carboxamido)propanoic acid

登记号

• PubChem SID: 162216416
• PubChem CID: 16394764

理论计算性质

• Acid pKa: 3.722332
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.2471637
• LogD (pH = 7.4): -2.7662644
• Log P: 0.53007823
• 摩尔折射率: 83.9565 cm^3
• 极化性: 33.044968 Å^3
• 极化表面积: 103.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true