2-hydroxy-5-{[4-(1-hydroxy-3-methylbutyl)piperidin-1-yl]methyl}benzoic acid

• ChemBase ID: 677078
• Molecular Formular: C18H27NO4
• Molecular Mass: 321.41128
• Monoisotopic Mass: 321.19400835
• SMILES: c1(C(=O)O)c(ccc(c1)CN1CCC(C(CC(C)C)O)CC1)O
• Canonical SMILES: CC(CC(C1CCN(CC1)Cc1ccc(c(c1)C(=O)O)O)O)C
• InChI: InChI=1S/C18H27NO4/c1-12(2)9-17(21)14-5-7-19(8-6-14)11-13-3-4-16(20)15(10-13)18(22)23/h3-4,10,12,14,17,20-21H,5-9,11H2,1-2H3,(H,22,23)
• InChIKey: JGUPTARCGAEOSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-5-{[4-(1-hydroxy-3-methylbutyl)piperidin-1-yl]methyl}benzoic acid
• IUPAC Traditional name: 2-hydroxy-5-{[4-(1-hydroxy-3-methylbutyl)piperidin-1-yl]methyl}benzoic acid
• Synonyms: 2-hydroxy-5-{[4-(1-hydroxy-3-methylbutyl)-1-piperidinyl]methyl}benzoic acid

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 3.18
• LOG S: -3.68
• Polar Surface Area: 81.0 Å^2
• Rotatable Bonds: 6
• H Acceptors: 5
• H Donor: 3

JChem

• Molar Refractivity: 90.4725 cm^3
• Polarizability: 34.933567 Å^3
• Polar Surface Area: 81.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 2.279537
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.6369859
• LogD (pH = 7.4): 0.5984249
• Log P: 0.63687724