4-[(1-benzyl-1H-imidazol-2-yl)methyl]-3-butyl-1-methylpiperazin-2-one

• ChemBase ID: 596201
• Molecular Formular: C20H28N4O
• Molecular Mass: 340.46252
• Monoisotopic Mass: 340.22631154
• SMILES: C1(=O)C(N(Cc2n(ccn2)Cc2ccccc2)CCN1C)CCCC
• Canonical SMILES: CCCCC1N(CCN(C1=O)C)Cc1nccn1Cc1ccccc1
• InChI: InChI=1S/C20H28N4O/c1-3-4-10-18-20(25)22(2)13-14-23(18)16-19-21-11-12-24(19)15-17-8-6-5-7-9-17/h5-9,11-12,18H,3-4,10,13-16H2,1-2H3
• InChIKey: ANTXFTCZVVXSKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(1-benzyl-1H-imidazol-2-yl)methyl]-3-butyl-1-methylpiperazin-2-one
• IUPAC Traditional name: 4-[(1-benzylimidazol-2-yl)methyl]-3-butyl-1-methylpiperazin-2-one
• Synonyms: 4-[(1-benzyl-1H-imidazol-2-yl)methyl]-3-butyl-1-methyl-2-piperazinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1162734
• LogD (pH = 7.4): 2.724319
• Log P: 2.74478
• Molar Refractivity: 100.3429 cm^3
• Polarizability: 38.92128 Å^3
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.43
• LOG S: -4.61
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 7