1-cyclohexyl-4-(2-{1-[(4-methylphenyl)methyl]-3-oxopiperazin-2-yl}acetyl)piperazin-2-one

• ChemBase ID: 335700
• Molecular Formular: C24H34N4O3
• Molecular Mass: 426.55176
• Monoisotopic Mass: 426.26309097
• SMILES: N1(C(=O)CN(C(=O)CC2N(Cc3ccc(cc3)C)CCNC2=O)CC1)C1CCCCC1
• Canonical SMILES: O=C1NCCN(C1CC(=O)N1CCN(C(=O)C1)C1CCCCC1)Cc1ccc(cc1)C
• InChI: InChI=1S/C24H34N4O3/c1-18-7-9-19(10-8-18)16-26-12-11-25-24(31)21(26)15-22(29)27-13-14-28(23(30)17-27)20-5-3-2-4-6-20/h7-10,20-21H,2-6,11-17H2,1H3,(H,25,31)
• InChIKey: BTBLYRWAISNBPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclohexyl-4-(2-{1-[(4-methylphenyl)methyl]-3-oxopiperazin-2-yl}acetyl)piperazin-2-one
• IUPAC Traditional name: 1-cyclohexyl-4-(2-{1-[(4-methylphenyl)methyl]-3-oxopiperazin-2-yl}acetyl)piperazin-2-one
• Synonyms: 1-cyclohexyl-4-{[1-(4-methylbenzyl)-3-oxo-2-piperazinyl]acetyl}-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.060821
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.36369804
• LogD (pH = 7.4): 1.4052504
• Log P: 1.464756
• Molar Refractivity: 119.3667 cm^3
• Polarizability: 46.369495 Å^3
• Polar Surface Area: 72.96 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.27
• LOG S: -1.59
• Polar Surface Area: 72.96 Å^2
• Rotatable Bonds: 5