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

• ChemBase ID: 766213
• Molecular Formular: C22H28N4O3
• Molecular Mass: 396.48272
• Monoisotopic Mass: 396.21614078
• SMILES: n1c(cc(o1)CC1(CCN(CC1)CCCn1nccc1)O)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1noc(c1)CC1(O)CCN(CC1)CCCn1cccn1
• InChI: InChI=1S/C22H28N4O3/c1-28-19-6-2-5-18(15-19)21-16-20(29-24-21)17-22(27)7-13-25(14-8-22)10-4-12-26-11-3-9-23-26/h2-3,5-6,9,11,15-16,27H,4,7-8,10,12-14,17H2,1H3
• InChIKey: OYVFKNDZTWJIOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.29341
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.3813214
• LogD (pH = 7.4): 0.3144491
• Log P: 1.6659223
• Molar Refractivity: 123.4847 cm^3
• Polarizability: 44.01362 Å^3
• Polar Surface Area: 76.55 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.58
• LOG S: -4.36
• Polar Surface Area: 76.55 Å^2
• Rotatable Bonds: 7