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

• ChemBase ID: 340212
• Molecular Formular: C24H34N4O4
• Molecular Mass: 442.55116
• Monoisotopic Mass: 442.25800559
• SMILES: N1(C(=O)CN(C(=O)CC2N(Cc3c(OCC)cccc3)CCNC2=O)CC1)C1CCCC1
• Canonical SMILES: CCOc1ccccc1CN1CCNC(=O)C1CC(=O)N1CCN(C(=O)C1)C1CCCC1
• InChI: InChI=1S/C24H34N4O4/c1-2-32-21-10-6-3-7-18(21)16-26-12-11-25-24(31)20(26)15-22(29)27-13-14-28(23(30)17-27)19-8-4-5-9-19/h3,6-7,10,19-20H,2,4-5,8-9,11-17H2,1H3,(H,25,31)
• InChIKey: MPCFVPOSCGQQPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.901585
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.08146898
• LogD (pH = 7.4): 0.6886682
• Log P: 0.7059027
• Molar Refractivity: 120.9363 cm^3
• Polarizability: 47.137005 Å^3
• Polar Surface Area: 82.19 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.66
• LOG S: -1.39
• Polar Surface Area: 82.19 Å^2
• Rotatable Bonds: 5