{2-[(4-{[2-(propan-2-yl)-1,3-oxazol-4-yl]methyl}piperazin-1-yl)methyl]phenyl}methanol

• ChemBase ID: 826231
• Molecular Formular: C19H27N3O2
• Molecular Mass: 329.43658
• Monoisotopic Mass: 329.21032712
• SMILES: n1c(occ1CN1CCN(Cc2c(CO)cccc2)CC1)C(C)C
• Canonical SMILES: OCc1ccccc1CN1CCN(CC1)Cc1coc(n1)C(C)C
• InChI: InChI=1S/C19H27N3O2/c1-15(2)19-20-18(14-24-19)12-22-9-7-21(8-10-22)11-16-5-3-4-6-17(16)13-23/h3-6,14-15,23H,7-13H2,1-2H3
• InChIKey: JNTQWWUJEQNJOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {2-[(4-{[2-(propan-2-yl)-1,3-oxazol-4-yl]methyl}piperazin-1-yl)methyl]phenyl}methanol
• IUPAC Traditional name: [2-({4-[(2-isopropyl-1,3-oxazol-4-yl)methyl]piperazin-1-yl}methyl)phenyl]methanol
• Synonyms: [2-({4-[(2-isopropyl-1,3-oxazol-4-yl)methyl]piperazin-1-yl}methyl)phenyl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.946132
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.1603271
• LogD (pH = 7.4): 1.7791132
• Log P: 2.1088357
• Molar Refractivity: 95.9086 cm^3
• Polarizability: 37.170277 Å^3
• Polar Surface Area: 52.74 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: 0.27
• LOG S: -0.82
• Polar Surface Area: 52.74 Å^2
• Rotatable Bonds: 6