2-{1-[(4-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-methyl-N-[4-(morpholin-4-yl)butyl]acetamide

• ChemBase ID: 353896
• Molecular Formular: C24H38N4O4
• Molecular Mass: 446.58292
• Monoisotopic Mass: 446.28930572
• SMILES: C(C1N(Cc2ccc(cc2)OCC)CCNC1=O)C(=O)N(CCCCN1CCOCC1)C
• Canonical SMILES: CCOc1ccc(cc1)CN1CCNC(=O)C1CC(=O)N(CCCCN1CCOCC1)C
• InChI: InChI=1S/C24H38N4O4/c1-3-32-21-8-6-20(7-9-21)19-28-13-10-25-24(30)22(28)18-23(29)26(2)11-4-5-12-27-14-16-31-17-15-27/h6-9,22H,3-5,10-19H2,1-2H3,(H,25,30)
• InChIKey: OALSZPXYSFWXKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(4-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-methyl-N-[4-(morpholin-4-yl)butyl]acetamide
• IUPAC Traditional name: 2-{1-[(4-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-methyl-N-[4-(morpholin-4-yl)butyl]acetamide
• Synonyms: 2-[1-(4-ethoxybenzyl)-3-oxo-2-piperazinyl]-N-methyl-N-[4-(4-morpholinyl)butyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.033037
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.8605739
• LogD (pH = 7.4): 0.48599678
• Log P: 0.78179944
• Molar Refractivity: 125.3955 cm^3
• Polarizability: 48.860798 Å^3
• Polar Surface Area: 74.35 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.26
• LOG S: -0.14
• Polar Surface Area: 74.35 Å^2
• Rotatable Bonds: 9