5-{[2-(2-acetamidoethyl)piperidin-1-yl]methyl}-2-hydroxybenzoic acid

• ChemBase ID: 816443
• Molecular Formular: C17H24N2O4
• Molecular Mass: 320.38346
• Monoisotopic Mass: 320.17360726
• SMILES: c1(C(=O)O)c(ccc(c1)CN1C(CCNC(=O)C)CCCC1)O
• Canonical SMILES: CC(=O)NCCC1CCCCN1Cc1ccc(c(c1)C(=O)O)O
• InChI: InChI=1S/C17H24N2O4/c1-12(20)18-8-7-14-4-2-3-9-19(14)11-13-5-6-16(21)15(10-13)17(22)23/h5-6,10,14,21H,2-4,7-9,11H2,1H3,(H,18,20)(H,22,23)
• InChIKey: LVLPWDRMYUHVGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[2-(2-acetamidoethyl)piperidin-1-yl]methyl}-2-hydroxybenzoic acid
• IUPAC Traditional name: 5-{[2-(2-acetamidoethyl)piperidin-1-yl]methyl}-2-hydroxybenzoic acid
• Synonyms: 5-({2-[2-(acetylamino)ethyl]-1-piperidinyl}methyl)-2-hydroxybenzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.2693868
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.8204275
• LogD (pH = 7.4): -0.8401554
• Log P: -0.82070595
• Molar Refractivity: 87.909 cm^3
• Polarizability: 33.69846 Å^3
• Polar Surface Area: 89.87 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 1.58
• LOG S: -2.31
• Polar Surface Area: 89.87 Å^2
• Rotatable Bonds: 6