1-[3-(1H-imidazol-1-ylmethyl)piperidin-1-yl]-2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethan-1-one

• ChemBase ID: 653330
• Molecular Formular: C21H24N4O2
• Molecular Mass: 364.44086
• Monoisotopic Mass: 364.18992603
• SMILES: n1c(CC(=O)N2CC(Cn3cncc3)CCC2)c(oc1c1ccccc1)C
• Canonical SMILES: O=C(N1CCCC(C1)Cn1cncc1)Cc1nc(oc1C)c1ccccc1
• InChI: InChI=1S/C21H24N4O2/c1-16-19(23-21(27-16)18-7-3-2-4-8-18)12-20(26)25-10-5-6-17(14-25)13-24-11-9-22-15-24/h2-4,7-9,11,15,17H,5-6,10,12-14H2,1H3
• InChIKey: GZJUCOXAWJFKJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(1H-imidazol-1-ylmethyl)piperidin-1-yl]-2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethan-1-one
• IUPAC Traditional name: 1-[3-(imidazol-1-ylmethyl)piperidin-1-yl]-2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethanone
• Synonyms: 3-(1H-imidazol-1-ylmethyl)-1-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)acetyl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6881273
• LogD (pH = 7.4): 2.1523447
• Log P: 2.220723
• Molar Refractivity: 113.6616 cm^3
• Polarizability: 39.964684 Å^3
• Polar Surface Area: 64.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.34
• LOG S: -3.86
• Polar Surface Area: 64.16 Å^2
• Rotatable Bonds: 5