4-(4-methyl-3-phenylpiperazine-1-carbonyl)-2,3-dihydro-1H-imidazol-2-one

• ChemBase ID: 494130
• Molecular Formular: C15H18N4O2
• Molecular Mass: 286.32902
• Monoisotopic Mass: 286.14297584
• SMILES: c1(C(=O)N2CC(N(CC2)C)c2ccccc2)[nH]c(=O)[nH]c1
• Canonical SMILES: CN1CCN(CC1c1ccccc1)C(=O)c1c[nH]c(=O)[nH]1
• InChI: InChI=1S/C15H18N4O2/c1-18-7-8-19(14(20)12-9-16-15(21)17-12)10-13(18)11-5-3-2-4-6-11/h2-6,9,13H,7-8,10H2,1H3,(H2,16,17,21)
• InChIKey: CYAWVEIFNJSWNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-methyl-3-phenylpiperazine-1-carbonyl)-2,3-dihydro-1H-imidazol-2-one
• IUPAC Traditional name: 4-(4-methyl-3-phenylpiperazine-1-carbonyl)-1,3-dihydroimidazol-2-one
• Synonyms: 4-[(4-methyl-3-phenylpiperazin-1-yl)carbonyl]-1,3-dihydro-2H-imidazol-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.126674
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.0286996
• LogD (pH = 7.4): 0.36282107
• Log P: 0.5315206
• Molar Refractivity: 79.5984 cm^3
• Polarizability: 30.288643 Å^3
• Polar Surface Area: 64.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.56
• LOG S: -2.62
• Polar Surface Area: 72.2 Å^2
• Rotatable Bonds: 2