5-tert-butyl-4-{[3-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]methyl}furan-2-carboxamide

• ChemBase ID: 362188
• Molecular Formular: C20H30N4O2
• Molecular Mass: 358.4778
• Monoisotopic Mass: 358.23687622
• SMILES: c1(c(oc(c1)C(=O)N)C(C)(C)C)CN1CC(c2n(ccn2)CC)CCC1
• Canonical SMILES: CCn1ccnc1C1CCCN(C1)Cc1cc(oc1C(C)(C)C)C(=O)N
• InChI: InChI=1S/C20H30N4O2/c1-5-24-10-8-22-19(24)14-7-6-9-23(12-14)13-15-11-16(18(21)25)26-17(15)20(2,3)4/h8,10-11,14H,5-7,9,12-13H2,1-4H3,(H2,21,25)
• InChIKey: ARQMMOJMLZJVRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-tert-butyl-4-{[3-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]methyl}furan-2-carboxamide
• IUPAC Traditional name: 5-tert-butyl-4-{[3-(1-ethylimidazol-2-yl)piperidin-1-yl]methyl}furan-2-carboxamide
• Synonyms: 5-tert-butyl-4-{[3-(1-ethyl-1H-imidazol-2-yl)-1-piperidinyl]methyl}-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.728145
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.96059036
• LogD (pH = 7.4): 1.1630347
• Log P: 2.3012753
• Molar Refractivity: 103.2964 cm^3
• Polarizability: 39.100822 Å^3
• Polar Surface Area: 77.29 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.89
• LOG S: -3.43
• Polar Surface Area: 77.29 Å^2
• Rotatable Bonds: 6