2-(4-hydroxypiperidin-1-yl)-2-[3-(methylsulfanyl)phenyl]acetic acid

• ChemBase ID: 517795
• Molecular Formular: C14H19NO3S
• Molecular Mass: 281.37056
• Monoisotopic Mass: 281.10856447
• SMILES: N1(C(c2cc(SC)ccc2)C(=O)O)CCC(CC1)O
• Canonical SMILES: CSc1cccc(c1)C(N1CCC(CC1)O)C(=O)O
• InChI: InChI=1S/C14H19NO3S/c1-19-12-4-2-3-10(9-12)13(14(17)18)15-7-5-11(16)6-8-15/h2-4,9,11,13,16H,5-8H2,1H3,(H,17,18)
• InChIKey: FTQKNQRMAPTXTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-hydroxypiperidin-1-yl)-2-[3-(methylsulfanyl)phenyl]acetic acid
• IUPAC Traditional name: (4-hydroxypiperidin-1-yl)[3-(methylsulfanyl)phenyl]acetic acid
• Synonyms: (4-hydroxypiperidin-1-yl)[3-(methylthio)phenyl]acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.4275883
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.1755526
• LogD (pH = 7.4): -1.1908518
• Log P: -1.1754817
• Molar Refractivity: 76.9138 cm^3
• Polarizability: 30.031244 Å^3
• Polar Surface Area: 60.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.25
• LOG S: -4.39
• Polar Surface Area: 60.77 Å^2
• Rotatable Bonds: 4