2-(3-hydroxyphenyl)-2-[4-(2-methoxyethoxy)piperidin-1-yl]acetic acid

• ChemBase ID: 679200
• Molecular Formular: C16H23NO5
• Molecular Mass: 309.35752
• Monoisotopic Mass: 309.15762284
• SMILES: N1(C(c2cc(O)ccc2)C(=O)O)CCC(CC1)OCCOC
• Canonical SMILES: COCCOC1CCN(CC1)C(c1cccc(c1)O)C(=O)O
• InChI: InChI=1S/C16H23NO5/c1-21-9-10-22-14-5-7-17(8-6-14)15(16(19)20)12-3-2-4-13(18)11-12/h2-4,11,14-15,18H,5-10H2,1H3,(H,19,20)
• InChIKey: LVGOEWDSSRPRDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-hydroxyphenyl)-2-[4-(2-methoxyethoxy)piperidin-1-yl]acetic acid
• IUPAC Traditional name: (3-hydroxyphenyl)[4-(2-methoxyethoxy)piperidin-1-yl]acetic acid
• Synonyms: (3-hydroxyphenyl)[4-(2-methoxyethoxy)piperidin-1-yl]acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.2343438
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.5137125
• LogD (pH = 7.4): -1.5305672
• Log P: -1.5136052
• Molar Refractivity: 81.9305 cm^3
• Polarizability: 32.0714 Å^3
• Polar Surface Area: 79.23 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.7
• LOG S: -3.54
• Polar Surface Area: 79.23 Å^2
• Rotatable Bonds: 7