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

• ChemBase ID: 543774
• Molecular Formular: C21H22N4O2
• Molecular Mass: 362.42498
• Monoisotopic Mass: 362.17427596
• SMILES: N1(C(=O)CN(Cc2c(n3nccc3)cccc2)CC1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1N1CCN(CC1=O)Cc1ccccc1n1cccn1
• InChI: InChI=1S/C21H22N4O2/c1-27-20-10-5-4-9-19(20)24-14-13-23(16-21(24)26)15-17-7-2-3-8-18(17)25-12-6-11-22-25/h2-12H,13-16H2,1H3
• InChIKey: VKBOIEPSLWCQSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methoxyphenyl)-4-{[2-(1H-pyrazol-1-yl)phenyl]methyl}piperazin-2-one
• IUPAC Traditional name: 1-(2-methoxyphenyl)-4-{[2-(pyrazol-1-yl)phenyl]methyl}piperazin-2-one
• Synonyms: 1-(2-methoxyphenyl)-4-[2-(1H-pyrazol-1-yl)benzyl]-2-piperazinone

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 2.76
• LOG S: -4.2
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 0

JChem

• Molar Refractivity: 104.9344 cm^3
• Polarizability: 40.722443 Å^3
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 17.485855
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.8350303
• LogD (pH = 7.4): 2.4309845
• Log P: 2.447616