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

• ChemBase ID: 434448
• Molecular Formular: C18H28N4O2
• Molecular Mass: 332.44052
• Monoisotopic Mass: 332.22122616
• SMILES: N1(C(=O)C2CCC2)CCC(C(=O)NCc2n(ccn2)CCC)CC1
• Canonical SMILES: CCCn1ccnc1CNC(=O)C1CCN(CC1)C(=O)C1CCC1
• InChI: InChI=1S/C18H28N4O2/c1-2-9-21-12-8-19-16(21)13-20-17(23)14-6-10-22(11-7-14)18(24)15-4-3-5-15/h8,12,14-15H,2-7,9-11,13H2,1H3,(H,20,23)
• InChIKey: MZDCTOOQBTYCNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclobutanecarbonyl-N-[(1-propyl-1H-imidazol-2-yl)methyl]piperidine-4-carboxamide
• IUPAC Traditional name: 1-cyclobutanecarbonyl-N-[(1-propylimidazol-2-yl)methyl]piperidine-4-carboxamide
• Synonyms: 1-(cyclobutylcarbonyl)-N-[(1-propyl-1H-imidazol-2-yl)methyl]-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.678148
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.37700015
• LogD (pH = 7.4): 0.89664274
• Log P: 0.91344875
• Molar Refractivity: 92.424 cm^3
• Polarizability: 35.657482 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.74
• LOG S: -2.26
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 6