1-(3-{4-[(3-methylphenyl)methyl]piperazine-1-carbonyl}phenyl)imidazolidin-2-one

• ChemBase ID: 495118
• Molecular Formular: C22H26N4O2
• Molecular Mass: 378.46744
• Monoisotopic Mass: 378.20557609
• SMILES: N1(C(=O)NCC1)c1cc(C(=O)N2CCN(Cc3cc(ccc3)C)CC2)ccc1
• Canonical SMILES: Cc1cccc(c1)CN1CCN(CC1)C(=O)c1cccc(c1)N1CCNC1=O
• InChI: InChI=1S/C22H26N4O2/c1-17-4-2-5-18(14-17)16-24-10-12-25(13-11-24)21(27)19-6-3-7-20(15-19)26-9-8-23-22(26)28/h2-7,14-15H,8-13,16H2,1H3,(H,23,28)
• InChIKey: PCGVPVFCFJKVJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-{4-[(3-methylphenyl)methyl]piperazine-1-carbonyl}phenyl)imidazolidin-2-one
• IUPAC Traditional name: 1-(3-{4-[(3-methylphenyl)methyl]piperazine-1-carbonyl}phenyl)imidazolidin-2-one
• Synonyms: 1-(3-{[4-(3-methylbenzyl)-1-piperazinyl]carbonyl}phenyl)-2-imidazolidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.585186
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6885793
• LogD (pH = 7.4): 2.0373151
• Log P: 2.1766343
• Molar Refractivity: 110.217 cm^3
• Polarizability: 41.646236 Å^3
• Polar Surface Area: 55.89 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.72
• LOG S: -2.57
• Polar Surface Area: 55.89 Å^2
• Rotatable Bonds: 4