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

• ChemBase ID: 755107
• Molecular Formular: C17H19N3O3
• Molecular Mass: 313.35106
• Monoisotopic Mass: 313.14264148
• SMILES: c1(C(=O)O)c(ccc(c1)CN1CCN(c2cnccc2)CC1)O
• Canonical SMILES: OC(=O)c1cc(ccc1O)CN1CCN(CC1)c1cccnc1
• InChI: InChI=1S/C17H19N3O3/c21-16-4-3-13(10-15(16)17(22)23)12-19-6-8-20(9-7-19)14-2-1-5-18-11-14/h1-5,10-11,21H,6-9,12H2,(H,22,23)
• InChIKey: FMRDGXBCFPTGNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-5-{[4-(pyridin-3-yl)piperazin-1-yl]methyl}benzoic acid
• IUPAC Traditional name: 2-hydroxy-5-{[4-(pyridin-3-yl)piperazin-1-yl]methyl}benzoic acid
• Synonyms: 2-hydroxy-5-{[4-(3-pyridinyl)-1-piperazinyl]methyl}benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.2981112
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.28551453
• LogD (pH = 7.4): -0.38326585
• Log P: -0.18543631
• Molar Refractivity: 88.2295 cm^3
• Polarizability: 33.103905 Å^3
• Polar Surface Area: 76.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.08
• LOG S: -2.68
• Polar Surface Area: 76.9 Å^2
• Rotatable Bonds: 4