2-(2-{[4-hydroxy-4-(pyridin-3-yl)piperidin-1-yl]methyl}phenoxy)acetic acid

• ChemBase ID: 778654
• Molecular Formular: C19H22N2O4
• Molecular Mass: 342.38898
• Monoisotopic Mass: 342.15795719
• SMILES: C1(c2cnccc2)(CCN(Cc2c(OCC(=O)O)cccc2)CC1)O
• Canonical SMILES: OC(=O)COc1ccccc1CN1CCC(CC1)(O)c1cccnc1
• InChI: InChI=1S/C19H22N2O4/c22-18(23)14-25-17-6-2-1-4-15(17)13-21-10-7-19(24,8-11-21)16-5-3-9-20-12-16/h1-6,9,12,24H,7-8,10-11,13-14H2,(H,22,23)
• InChIKey: WGTOWUZZKYYCCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{[4-hydroxy-4-(pyridin-3-yl)piperidin-1-yl]methyl}phenoxy)acetic acid
• IUPAC Traditional name: 2-{[4-hydroxy-4-(pyridin-3-yl)piperidin-1-yl]methyl}phenoxyacetic acid
• Synonyms: {2-[(4-hydroxy-4-pyridin-3-ylpiperidin-1-yl)methyl]phenoxy}acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.534612
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.7629501
• LogD (pH = 7.4): -1.8148118
• Log P: -1.7444705
• Molar Refractivity: 93.2181 cm^3
• Polarizability: 36.35975 Å^3
• Polar Surface Area: 82.89 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.13
• LOG S: -3.66
• Polar Surface Area: 82.89 Å^2
• Rotatable Bonds: 6