N-methyl-2-(1-{[1-(propan-2-yl)-1H-imidazol-2-yl]methyl}piperidin-4-yl)acetamide

• ChemBase ID: 390377
• Molecular Formular: C15H26N4O
• Molecular Mass: 278.39314
• Monoisotopic Mass: 278.21066147
• SMILES: c1(n(ccn1)C(C)C)CN1CCC(CC(=O)NC)CC1
• Canonical SMILES: CNC(=O)CC1CCN(CC1)Cc1nccn1C(C)C
• InChI: InChI=1S/C15H26N4O/c1-12(2)19-9-6-17-14(19)11-18-7-4-13(5-8-18)10-15(20)16-3/h6,9,12-13H,4-5,7-8,10-11H2,1-3H3,(H,16,20)
• InChIKey: PQQNJOQUCWWTDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-2-(1-{[1-(propan-2-yl)-1H-imidazol-2-yl]methyl}piperidin-4-yl)acetamide
• IUPAC Traditional name: 2-{1-[(1-isopropylimidazol-2-yl)methyl]piperidin-4-yl}-N-methylacetamide
• Synonyms: 2-{1-[(1-isopropyl-1H-imidazol-2-yl)methyl]piperidin-4-yl}-N-methylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.652911
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0110816
• LogD (pH = 7.4): 0.35304913
• Log P: 0.5448436
• Molar Refractivity: 80.6225 cm^3
• Polarizability: 31.163122 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.49
• LOG S: -1.65
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 5