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

• ChemBase ID: 459983
• Molecular Formular: C19H26N4O
• Molecular Mass: 326.43594
• Monoisotopic Mass: 326.21066147
• SMILES: c1(n(ccn1)C(C)C)C1CCN(C(=O)NCc2ccccc2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1nccn1C(C)C)NCc1ccccc1
• InChI: InChI=1S/C19H26N4O/c1-15(2)23-13-10-20-18(23)17-8-11-22(12-9-17)19(24)21-14-16-6-4-3-5-7-16/h3-7,10,13,15,17H,8-9,11-12,14H2,1-2H3,(H,21,24)
• InChIKey: IUVOWKXLICOWTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.241232
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6340916
• LogD (pH = 7.4): 2.273958
• Log P: 2.3030233
• Molar Refractivity: 95.7011 cm^3
• Polarizability: 36.682434 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.27
• LOG S: -3.52
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 4