2-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]propanoic acid

• ChemBase ID: 644999
• Molecular Formular: C14H20N2O3
• Molecular Mass: 264.3202
• Monoisotopic Mass: 264.14739251
• SMILES: N1(C(C(=O)O)C)CCC(c2ncc(cc2)C)(CC1)O
• Canonical SMILES: OC(=O)C(N1CCC(CC1)(O)c1ccc(cn1)C)C
• InChI: InChI=1S/C14H20N2O3/c1-10-3-4-12(15-9-10)14(19)5-7-16(8-6-14)11(2)13(17)18/h3-4,9,11,19H,5-8H2,1-2H3,(H,17,18)
• InChIKey: SMXWYEKERQIHEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]propanoic acid
• IUPAC Traditional name: 2-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]propanoic acid
• Synonyms: 2-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]propanoic acid

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: -0.24
• LOG S: -2.99
• Polar Surface Area: 73.66 Å^2
• Rotatable Bonds: 3
• H Acceptors: 5
• H Donor: 2

JChem

• Molar Refractivity: 71.3054 cm^3
• Polarizability: 27.866858 Å^3
• Polar Surface Area: 73.66 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 1.2845166
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.8528454
• LogD (pH = 7.4): -1.850104
• Log P: -1.8472381