4-(2-hydroxy-4-methylpentanoyl)-1-[(4-methoxyphenyl)methyl]piperazin-2-one

• ChemBase ID: 539666
• Molecular Formular: C18H26N2O4
• Molecular Mass: 334.41004
• Monoisotopic Mass: 334.18925732
• SMILES: N1(C(=O)C(CC(C)C)O)CC(=O)N(Cc2ccc(cc2)OC)CC1
• Canonical SMILES: COc1ccc(cc1)CN1CCN(CC1=O)C(=O)C(CC(C)C)O
• InChI: InChI=1S/C18H26N2O4/c1-13(2)10-16(21)18(23)20-9-8-19(17(22)12-20)11-14-4-6-15(24-3)7-5-14/h4-7,13,16,21H,8-12H2,1-3H3
• InChIKey: DAKWLFOLENXMEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-hydroxy-4-methylpentanoyl)-1-[(4-methoxyphenyl)methyl]piperazin-2-one
• IUPAC Traditional name: 4-(2-hydroxy-4-methylpentanoyl)-1-[(4-methoxyphenyl)methyl]piperazin-2-one
• Synonyms: 4-(2-hydroxy-4-methylpentanoyl)-1-(4-methoxybenzyl)-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.16104
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9363599
• LogD (pH = 7.4): 0.93635917
• Log P: 0.9363599
• Molar Refractivity: 90.936 cm^3
• Polarizability: 35.427464 Å^3
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.47
• LOG S: -2.89
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 6