4-[(4-methylphenyl)methyl]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]piperazin-2-one

• ChemBase ID: 586831
• Molecular Formular: C24H30N4O2
• Molecular Mass: 406.5206
• Monoisotopic Mass: 406.23687622
• SMILES: C(C1N(Cc2ccc(cc2)C)CCNC1=O)C(=O)N1CCN(CC1)c1ccccc1
• Canonical SMILES: O=C1NCCN(C1CC(=O)N1CCN(CC1)c1ccccc1)Cc1ccc(cc1)C
• InChI: InChI=1S/C24H30N4O2/c1-19-7-9-20(10-8-19)18-28-12-11-25-24(30)22(28)17-23(29)27-15-13-26(14-16-27)21-5-3-2-4-6-21/h2-10,22H,11-18H2,1H3,(H,25,30)
• InChIKey: YPUKLCPFKFEBNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(4-methylphenyl)methyl]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]piperazin-2-one
• IUPAC Traditional name: 4-[(4-methylphenyl)methyl]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]piperazin-2-one
• Synonyms: 4-(4-methylbenzyl)-3-[2-oxo-2-(4-phenyl-1-piperazinyl)ethyl]-2-piperazinone

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 2.81
• LOG S: -2.66
• Polar Surface Area: 55.89 Å^2
• Rotatable Bonds: 5
• H Acceptors: 3
• H Donor: 1

JChem

• Molar Refractivity: 119.1699 cm^3
• Polarizability: 45.569454 Å^3
• Polar Surface Area: 55.89 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 14.251846
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3795439
• LogD (pH = 7.4): 2.401029
• Log P: 2.4568574