4-{[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl}-1-[(4-methoxyphenyl)methyl]piperazin-2-one

• ChemBase ID: 581693
• Molecular Formular: C22H30N4O2
• Molecular Mass: 382.4992
• Monoisotopic Mass: 382.23687622
• SMILES: N1(C(=O)CN(Cc2nc([nH]c2)CC2CCCC2)CC1)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1CCN(CC1=O)Cc1c[nH]c(n1)CC1CCCC1
• InChI: InChI=1S/C22H30N4O2/c1-28-20-8-6-18(7-9-20)14-26-11-10-25(16-22(26)27)15-19-13-23-21(24-19)12-17-4-2-3-5-17/h6-9,13,17H,2-5,10-12,14-16H2,1H3,(H,23,24)
• InChIKey: PNGRYZIJKYXUQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl}-1-[(4-methoxyphenyl)methyl]piperazin-2-one
• IUPAC Traditional name: 4-{[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl}-1-[(4-methoxyphenyl)methyl]piperazin-2-one
• Synonyms: 4-{[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl}-1-(4-methoxybenzyl)-2-piperazinone

CALCULATED PROPERTIES

JChem

• Log P: 2.371914
• Molar Refractivity: 109.4573 cm^3
• Polarizability: 42.546127 Å^3
• Polar Surface Area: 61.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 13.259064
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3266491
• LogD (pH = 7.4): 2.3034163

供应商提供(Chembridge)

• Log P: 1.94
• LOG S: -3.65
• Polar Surface Area: 61.46 Å^2
• Rotatable Bonds: 7
• H Acceptors: 4
• H Donor: 1