N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]-1-(propan-2-yl)piperidine-4-carboxamide

• ChemBase ID: 498810
• Molecular Formular: C15H26N4O
• Molecular Mass: 278.39314
• Monoisotopic Mass: 278.21066147
• SMILES: n1c([nH]cc1C)CN(C(=O)C1CCN(CC1)C(C)C)C
• Canonical SMILES: O=C(N(Cc1[nH]cc(n1)C)C)C1CCN(CC1)C(C)C
• InChI: InChI=1S/C15H26N4O/c1-11(2)19-7-5-13(6-8-19)15(20)18(4)10-14-16-9-12(3)17-14/h9,11,13H,5-8,10H2,1-4H3,(H,16,17)
• InChIKey: DCIGZIUFRSBEBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]-1-(propan-2-yl)piperidine-4-carboxamide
• IUPAC Traditional name: 1-isopropyl-N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]piperidine-4-carboxamide
• Synonyms: 1-isopropyl-N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.999568
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.4761662
• LogD (pH = 7.4): -1.4579879
• Log P: 0.48761234
• Molar Refractivity: 80.6389 cm^3
• Polarizability: 31.168419 Å^3
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.74
• LOG S: -1.86
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 4