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

• ChemBase ID: 670636
• Molecular Formular: C19H22N2O4
• Molecular Mass: 342.38898
• Monoisotopic Mass: 342.15795719
• SMILES: N1(CC(c2ccc(C(=O)O)cc2)CCC1)Cc1ncc(c(c1)O)OC
• Canonical SMILES: COc1cnc(cc1O)CN1CCCC(C1)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C19H22N2O4/c1-25-18-10-20-16(9-17(18)22)12-21-8-2-3-15(11-21)13-4-6-14(7-5-13)19(23)24/h4-7,9-10,15H,2-3,8,11-12H2,1H3,(H,20,22)(H,23,24)
• InChIKey: WPLNBLRTPZBGSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9261725
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.29797378
• LogD (pH = 7.4): -0.6039666
• Log P: -0.30523092
• Molar Refractivity: 94.3305 cm^3
• Polarizability: 36.24629 Å^3
• Polar Surface Area: 82.89 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.55
• LOG S: -2.17
• Polar Surface Area: 82.89 Å^2
• Rotatable Bonds: 5