2-[1-(3-methylbutyl)-3-oxopiperazin-2-yl]-N-[5-(morpholin-4-yl)pentyl]acetamide

• ChemBase ID: 474901
• Molecular Formular: C20H38N4O3
• Molecular Mass: 382.54072
• Monoisotopic Mass: 382.2943911
• SMILES: C1(C(=O)NCCN1CCC(C)C)CC(=O)NCCCCCN1CCOCC1
• Canonical SMILES: CC(CCN1CCNC(=O)C1CC(=O)NCCCCCN1CCOCC1)C
• InChI: InChI=1S/C20H38N4O3/c1-17(2)6-10-24-11-8-22-20(26)18(24)16-19(25)21-7-4-3-5-9-23-12-14-27-15-13-23/h17-18H,3-16H2,1-2H3,(H,21,25)(H,22,26)
• InChIKey: LNGMQUDRMMDARV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(3-methylbutyl)-3-oxopiperazin-2-yl]-N-[5-(morpholin-4-yl)pentyl]acetamide
• IUPAC Traditional name: 2-[1-(3-methylbutyl)-3-oxopiperazin-2-yl]-N-[5-(morpholin-4-yl)pentyl]acetamide
• Synonyms: 2-[1-(3-methylbutyl)-3-oxo-2-piperazinyl]-N-[5-(4-morpholinyl)pentyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.478043
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.4652607
• LogD (pH = 7.4): -0.13330841
• Log P: 0.6900003
• Molar Refractivity: 107.6976 cm^3
• Polarizability: 42.276962 Å^3
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.29
• LOG S: -0.54
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 10