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

• ChemBase ID: 496716
• Molecular Formular: C19H22N2O3
• Molecular Mass: 326.38958
• Monoisotopic Mass: 326.16304257
• SMILES: N1(Cc2c(OCC(=O)O)cccc2)C(c2ncccc2)CCCC1
• Canonical SMILES: OC(=O)COc1ccccc1CN1CCCCC1c1ccccn1
• InChI: InChI=1S/C19H22N2O3/c22-19(23)14-24-18-10-2-1-7-15(18)13-21-12-6-4-9-17(21)16-8-3-5-11-20-16/h1-3,5,7-8,10-11,17H,4,6,9,12-14H2,(H,22,23)
• InChIKey: VMBRUWQOVWKXSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.311056
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.17209639
• LogD (pH = 7.4): -0.099154085
• Log P: 0.1710654
• Molar Refractivity: 90.9693 cm^3
• Polarizability: 35.732784 Å^3
• Polar Surface Area: 62.66 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.82
• LOG S: -3.9
• Polar Surface Area: 62.66 Å^2
• Rotatable Bonds: 6