3-benzyl-4-{[1-(propan-2-yl)-1H-imidazol-5-yl]methyl}piperazin-2-one

• ChemBase ID: 777513
• Molecular Formular: C18H24N4O
• Molecular Mass: 312.40936
• Monoisotopic Mass: 312.19501141
• SMILES: c1(n(cnc1)C(C)C)CN1C(C(=O)NCC1)Cc1ccccc1
• Canonical SMILES: O=C1NCCN(C1Cc1ccccc1)Cc1cncn1C(C)C
• InChI: InChI=1S/C18H24N4O/c1-14(2)22-13-19-11-16(22)12-21-9-8-20-18(23)17(21)10-15-6-4-3-5-7-15/h3-7,11,13-14,17H,8-10,12H2,1-2H3,(H,20,23)
• InChIKey: VNNVWGUZSFZYSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzyl-4-{[1-(propan-2-yl)-1H-imidazol-5-yl]methyl}piperazin-2-one
• IUPAC Traditional name: 3-benzyl-4-[(3-isopropylimidazol-4-yl)methyl]piperazin-2-one
• Synonyms: 3-benzyl-4-[(1-isopropyl-1H-imidazol-5-yl)methyl]piperazin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.275804
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6770265
• LogD (pH = 7.4): 1.6034642
• Log P: 1.6615151
• Molar Refractivity: 91.4445 cm^3
• Polarizability: 35.233116 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.78
• LOG S: -2.15
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 5