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

• ChemBase ID: 444106
• Molecular Formular: C25H30N2O2
• Molecular Mass: 390.5179
• Monoisotopic Mass: 390.23072821
• SMILES: n1c(c(oc1c1ccc(cc1)C)C)CN1CCC(C(Cc2ccccc2)O)CC1
• Canonical SMILES: OC(C1CCN(CC1)Cc1nc(oc1C)c1ccc(cc1)C)Cc1ccccc1
• InChI: InChI=1S/C25H30N2O2/c1-18-8-10-22(11-9-18)25-26-23(19(2)29-25)17-27-14-12-21(13-15-27)24(28)16-20-6-4-3-5-7-20/h3-11,21,24,28H,12-17H2,1-2H3
• InChIKey: AMMKTOJCFYLEIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-{[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl}piperidin-4-yl)-2-phenylethan-1-ol
• IUPAC Traditional name: 1-(1-{[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl}piperidin-4-yl)-2-phenylethanol
• Synonyms: 1-(1-{[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl}-4-piperidinyl)-2-phenylethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.834516
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.267824
• LogD (pH = 7.4): 3.9943967
• Log P: 4.5273204
• Molar Refractivity: 127.6605 cm^3
• Polarizability: 45.805634 Å^3
• Polar Surface Area: 49.5 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.07
• LOG S: -5.44
• Polar Surface Area: 49.5 Å^2
• Rotatable Bonds: 6