N-(1H-imidazol-2-ylmethyl)-N-methyl-2-[1-(3-methylbut-2-en-1-yl)-3-oxopiperazin-2-yl]acetamide

• ChemBase ID: 848709
• Molecular Formular: C16H25N5O2
• Molecular Mass: 319.402
• Monoisotopic Mass: 319.20082507
• SMILES: C(C1C(=O)NCCN1CC=C(C)C)C(=O)N(Cc1ncc[nH]1)C
• Canonical SMILES: CC(=CCN1CCNC(=O)C1CC(=O)N(Cc1ncc[nH]1)C)C
• InChI: InChI=1S/C16H25N5O2/c1-12(2)4-8-21-9-7-19-16(23)13(21)10-15(22)20(3)11-14-17-5-6-18-14/h4-6,13H,7-11H2,1-3H3,(H,17,18)(H,19,23)
• InChIKey: GJVFOUWHKUCPEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1H-imidazol-2-ylmethyl)-N-methyl-2-[1-(3-methylbut-2-en-1-yl)-3-oxopiperazin-2-yl]acetamide
• IUPAC Traditional name: N-(1H-imidazol-2-ylmethyl)-N-methyl-2-[1-(3-methylbut-2-en-1-yl)-3-oxopiperazin-2-yl]acetamide
• Synonyms: N-(1H-imidazol-2-ylmethyl)-N-methyl-2-[1-(3-methyl-2-buten-1-yl)-3-oxo-2-piperazinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.596381
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.2061837
• LogD (pH = 7.4): -0.5625134
• Log P: -0.47886124
• Molar Refractivity: 88.9801 cm^3
• Polarizability: 34.06926 Å^3
• Polar Surface Area: 81.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.9
• LOG S: -2.07
• Polar Surface Area: 81.33 Å^2
• Rotatable Bonds: 6