2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-N-[3-(1,3-oxazol-5-yl)phenyl]piperidine-1-carboxamide

• ChemBase ID: 666906
• Molecular Formular: C21H25N5O2
• Molecular Mass: 379.4555
• Monoisotopic Mass: 379.20082507
• SMILES: C(=O)(N1C(CCn2c(ncc2)C)CCCC1)Nc1cc(c2ocnc2)ccc1
• Canonical SMILES: O=C(N1CCCCC1CCn1ccnc1C)Nc1cccc(c1)c1cnco1
• InChI: InChI=1S/C21H25N5O2/c1-16-23-9-12-25(16)11-8-19-7-2-3-10-26(19)21(27)24-18-6-4-5-17(13-18)20-14-22-15-28-20/h4-6,9,12-15,19H,2-3,7-8,10-11H2,1H3,(H,24,27)
• InChIKey: REIJAFOATSIALJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-N-[3-(1,3-oxazol-5-yl)phenyl]piperidine-1-carboxamide
• IUPAC Traditional name: 2-[2-(2-methylimidazol-1-yl)ethyl]-N-[3-(1,3-oxazol-5-yl)phenyl]piperidine-1-carboxamide
• Synonyms: 2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-N-[3-(1,3-oxazol-5-yl)phenyl]piperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.143718
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8210895
• LogD (pH = 7.4): 1.5890201
• Log P: 1.8339652
• Molar Refractivity: 108.173 cm^3
• Polarizability: 41.76737 Å^3
• Polar Surface Area: 76.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.47
• LOG S: -3.22
• Polar Surface Area: 76.19 Å^2
• Rotatable Bonds: 5