(1-{[5-methyl-2-(4-phenylphenyl)-1,3-oxazol-4-yl]methyl}piperidin-4-yl)(pyridin-3-yl)methanol

• ChemBase ID: 417794
• Molecular Formular: C28H29N3O2
• Molecular Mass: 439.54876
• Monoisotopic Mass: 439.22597718
• SMILES: n1c(c(oc1c1ccc(cc1)c1ccccc1)C)CN1CCC(C(c2cnccc2)O)CC1
• Canonical SMILES: OC(c1cccnc1)C1CCN(CC1)Cc1nc(oc1C)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C28H29N3O2/c1-20-26(19-31-16-13-23(14-17-31)27(32)25-8-5-15-29-18-25)30-28(33-20)24-11-9-22(10-12-24)21-6-3-2-4-7-21/h2-12,15,18,23,27,32H,13-14,16-17,19H2,1H3
• InChIKey: ZBWZVGRKOIXJFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-{[5-methyl-2-(4-phenylphenyl)-1,3-oxazol-4-yl]methyl}piperidin-4-yl)(pyridin-3-yl)methanol
• IUPAC Traditional name: (1-{[5-methyl-2-(4-phenylphenyl)-1,3-oxazol-4-yl]methyl}piperidin-4-yl)(pyridin-3-yl)methanol
• Synonyms: (1-{[2-(4-biphenylyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-piperidinyl)(3-pyridinyl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.983986
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0179834
• LogD (pH = 7.4): 3.7316206
• Log P: 4.154791
• Molar Refractivity: 140.8436 cm^3
• Polarizability: 52.364567 Å^3
• Polar Surface Area: 62.39 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: 3.74
• LOG S: -5.81
• Polar Surface Area: 62.39 Å^2
• Rotatable Bonds: 6