1-[(2-fluorophenyl)methyl]-4-{[3-(3-methoxyphenyl)-1,2-oxazol-5-yl]methyl}piperidin-4-ol

• ChemBase ID: 662078
• Molecular Formular: C23H25FN2O3
• Molecular Mass: 396.4546032
• Monoisotopic Mass: 396.18492089
• SMILES: n1c(cc(o1)CC1(CCN(Cc2c(F)cccc2)CC1)O)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1noc(c1)CC1(O)CCN(CC1)Cc1ccccc1F
• InChI: InChI=1S/C23H25FN2O3/c1-28-19-7-4-6-17(13-19)22-14-20(29-25-22)15-23(27)9-11-26(12-10-23)16-18-5-2-3-8-21(18)24/h2-8,13-14,27H,9-12,15-16H2,1H3
• InChIKey: HONBJMABCDNEQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-fluorophenyl)methyl]-4-{[3-(3-methoxyphenyl)-1,2-oxazol-5-yl]methyl}piperidin-4-ol
• IUPAC Traditional name: 1-[(2-fluorophenyl)methyl]-4-{[3-(3-methoxyphenyl)-1,2-oxazol-5-yl]methyl}piperidin-4-ol
• Synonyms: 1-(2-fluorobenzyl)-4-{[3-(3-methoxyphenyl)-5-isoxazolyl]methyl}-4-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.293374
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2900295
• LogD (pH = 7.4): 2.911038
• Log P: 3.2435567
• Molar Refractivity: 110.4559 cm^3
• Polarizability: 43.248367 Å^3
• Polar Surface Area: 58.73 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: 3.18
• LOG S: -4.56
• Polar Surface Area: 58.73 Å^2
• Rotatable Bonds: 5