2-{[4-(6-hydroxy-2-methylpyrimidin-4-yl)piperidin-1-yl]methyl}benzoic acid

• ChemBase ID: 795583
• Molecular Formular: C18H21N3O3
• Molecular Mass: 327.37764
• Monoisotopic Mass: 327.15829155
• SMILES: n1c(cc(nc1C)C1CCN(Cc2c(C(=O)O)cccc2)CC1)O
• Canonical SMILES: Oc1cc(nc(n1)C)C1CCN(CC1)Cc1ccccc1C(=O)O
• InChI: InChI=1S/C18H21N3O3/c1-12-19-16(10-17(22)20-12)13-6-8-21(9-7-13)11-14-4-2-3-5-15(14)18(23)24/h2-5,10,13H,6-9,11H2,1H3,(H,23,24)(H,19,20,22)
• InChIKey: FQHWIUXPSURYSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[4-(6-hydroxy-2-methylpyrimidin-4-yl)piperidin-1-yl]methyl}benzoic acid
• IUPAC Traditional name: 2-{[4-(6-hydroxy-2-methylpyrimidin-4-yl)piperidin-1-yl]methyl}benzoic acid
• Synonyms: 2-{[4-(6-hydroxy-2-methylpyrimidin-4-yl)piperidin-1-yl]methyl}benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.2251558
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.10659528
• LogD (pH = 7.4): -0.1166209
• Log P: -0.10566245
• Molar Refractivity: 91.8277 cm^3
• Polarizability: 34.60415 Å^3
• Polar Surface Area: 86.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.46
• LOG S: -1.98
• Polar Surface Area: 86.55 Å^2
• Rotatable Bonds: 4