N-benzyl-3-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidine-1-carboxamide

• ChemBase ID: 320065
• Molecular Formular: C21H28N4O
• Molecular Mass: 352.47322
• Monoisotopic Mass: 352.22631154
• SMILES: c1(n(ccn1)CC1CCC1)C1CN(C(=O)NCc2ccccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nccn1CC1CCC1)NCc1ccccc1
• InChI: InChI=1S/C21H28N4O/c26-21(23-14-17-6-2-1-3-7-17)25-12-5-10-19(16-25)20-22-11-13-24(20)15-18-8-4-9-18/h1-3,6-7,11,13,18-19H,4-5,8-10,12,14-16H2,(H,23,26)
• InChIKey: PLAVODNEADVIPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-3-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidine-1-carboxamide
• IUPAC Traditional name: N-benzyl-3-[1-(cyclobutylmethyl)imidazol-2-yl]piperidine-1-carboxamide
• Synonyms: N-benzyl-3-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]-1-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.135799
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2440636
• LogD (pH = 7.4): 2.8819113
• Log P: 2.910694
• Molar Refractivity: 102.9227 cm^3
• Polarizability: 39.637466 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: 2
• H Donor: 1
• Log P: 2.9
• LOG S: -4.25
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 5