1-(3,5-dimethyl-1-benzofuran-2-carbonyl)-3-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidine

• ChemBase ID: 536745
• Molecular Formular: C22H27N3O2
• Molecular Mass: 365.46868
• Monoisotopic Mass: 365.21032712
• SMILES: c1(C(=O)N2CC(c3n(ccn3)C(C)C)CCC2)c(c2c(o1)ccc(c2)C)C
• Canonical SMILES: Cc1ccc2c(c1)c(C)c(o2)C(=O)N1CCCC(C1)c1nccn1C(C)C
• InChI: InChI=1S/C22H27N3O2/c1-14(2)25-11-9-23-21(25)17-6-5-10-24(13-17)22(26)20-16(4)18-12-15(3)7-8-19(18)27-20/h7-9,11-12,14,17H,5-6,10,13H2,1-4H3
• InChIKey: DEJMPUHSLCWZGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,5-dimethyl-1-benzofuran-2-carbonyl)-3-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidine
• IUPAC Traditional name: 1-(3,5-dimethyl-1-benzofuran-2-carbonyl)-3-(1-isopropylimidazol-2-yl)piperidine
• Synonyms: 1-[(3,5-dimethyl-1-benzofuran-2-yl)carbonyl]-3-(1-isopropyl-1H-imidazol-2-yl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1493893
• LogD (pH = 7.4): 3.7770586
• Log P: 3.8044689
• Molar Refractivity: 106.8326 cm^3
• Polarizability: 41.406452 Å^3
• Polar Surface Area: 51.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.51
• LOG S: -4.01
• Polar Surface Area: 51.27 Å^2
• Rotatable Bonds: 3