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

• ChemBase ID: 858537
• Molecular Formular: C21H24N4O2
• Molecular Mass: 364.44086
• Monoisotopic Mass: 364.18992603
• SMILES: c1(n(ccn1)Cc1ccccc1)C1CN(C(=O)Cc2onc(c2)C)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nccn1Cc1ccccc1)Cc1onc(c1)C
• InChI: InChI=1S/C21H24N4O2/c1-16-12-19(27-23-16)13-20(26)24-10-5-8-18(15-24)21-22-9-11-25(21)14-17-6-3-2-4-7-17/h2-4,6-7,9,11-12,18H,5,8,10,13-15H2,1H3
• InChIKey: IYJOKGVMZDMZRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3983238
• LogD (pH = 7.4): 2.0191402
• Log P: 2.0456738
• Molar Refractivity: 103.4392 cm^3
• Polarizability: 39.2064 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: 1.73
• LOG S: -3.33
• Polar Surface Area: 64.16 Å^2
• Rotatable Bonds: 5