1-({5-[3-(1H-imidazol-2-yl)piperidine-1-carbonyl]furan-2-yl}methyl)-4-methylpiperazine

• ChemBase ID: 853703
• Molecular Formular: C19H27N5O2
• Molecular Mass: 357.44998
• Monoisotopic Mass: 357.21647513
• SMILES: c1(C(=O)N2CC(c3ncc[nH]3)CCC2)oc(cc1)CN1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)Cc1ccc(o1)C(=O)N1CCCC(C1)c1ncc[nH]1
• InChI: InChI=1S/C19H27N5O2/c1-22-9-11-23(12-10-22)14-16-4-5-17(26-16)19(25)24-8-2-3-15(13-24)18-20-6-7-21-18/h4-7,15H,2-3,8-14H2,1H3,(H,20,21)
• InChIKey: FEWHPXYQEAKOCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-({5-[3-(1H-imidazol-2-yl)piperidine-1-carbonyl]furan-2-yl}methyl)-4-methylpiperazine
• IUPAC Traditional name: 1-({5-[3-(1H-imidazol-2-yl)piperidine-1-carbonyl]furan-2-yl}methyl)-4-methylpiperazine
• Synonyms: 1-[(5-{[3-(1H-imidazol-2-yl)piperidin-1-yl]carbonyl}-2-furyl)methyl]-4-methylpiperazine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.86815
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.4798088
• LogD (pH = 7.4): -0.057432428
• Log P: 0.4702067
• Molar Refractivity: 100.8287 cm^3
• Polarizability: 38.30048 Å^3
• Polar Surface Area: 68.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.94
• LOG S: -2.31
• Polar Surface Area: 68.61 Å^2
• Rotatable Bonds: 4