4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]-N-(2-methoxyphenyl)piperidine-1-carboxamide

• ChemBase ID: 566263
• Molecular Formular: C21H28N4O2
• Molecular Mass: 368.47262
• Monoisotopic Mass: 368.22122616
• SMILES: n1(c(ncc1)C1CCN(C(=O)Nc2c(OC)cccc2)CC1)CC1CCC1
• Canonical SMILES: COc1ccccc1NC(=O)N1CCC(CC1)c1nccn1CC1CCC1
• InChI: InChI=1S/C21H28N4O2/c1-27-19-8-3-2-7-18(19)23-21(26)24-12-9-17(10-13-24)20-22-11-14-25(20)15-16-5-4-6-16/h2-3,7-8,11,14,16-17H,4-6,9-10,12-13,15H2,1H3,(H,23,26)
• InChIKey: JWOCQTKDKBSKGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.884962
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2098582
• LogD (pH = 7.4): 2.8596795
• Log P: 2.8902104
• Molar Refractivity: 106.4857 cm^3
• Polarizability: 40.30653 Å^3
• Polar Surface Area: 59.39 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: 2.41
• LOG S: -3.94
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 5