3-methyl-N-(2-{1-[(1-methyl-1H-imidazol-2-yl)methyl]piperidin-3-yl}ethyl)furan-2-carboxamide

• ChemBase ID: 684980
• Molecular Formular: C18H26N4O2
• Molecular Mass: 330.42464
• Monoisotopic Mass: 330.20557609
• SMILES: c1(n(ccn1)C)CN1CC(CCNC(=O)c2c(cco2)C)CCC1
• Canonical SMILES: O=C(c1occc1C)NCCC1CCCN(C1)Cc1nccn1C
• InChI: InChI=1S/C18H26N4O2/c1-14-6-11-24-17(14)18(23)20-7-5-15-4-3-9-22(12-15)13-16-19-8-10-21(16)2/h6,8,10-11,15H,3-5,7,9,12-13H2,1-2H3,(H,20,23)
• InChIKey: HCRPUVMNLYWHNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-N-(2-{1-[(1-methyl-1H-imidazol-2-yl)methyl]piperidin-3-yl}ethyl)furan-2-carboxamide
• IUPAC Traditional name: 3-methyl-N-(2-{1-[(1-methylimidazol-2-yl)methyl]piperidin-3-yl}ethyl)furan-2-carboxamide
• Synonyms: 3-methyl-N-(2-{1-[(1-methyl-1H-imidazol-2-yl)methyl]piperidin-3-yl}ethyl)-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.560748
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.5466921
• LogD (pH = 7.4): 1.0313652
• Log P: 1.4560513
• Molar Refractivity: 94.1264 cm^3
• Polarizability: 35.503475 Å^3
• Polar Surface Area: 63.3 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: 1.6
• LOG S: -2.98
• Polar Surface Area: 63.3 Å^2
• Rotatable Bonds: 6