1-[3-(5-methylfuran-2-yl)butyl]-4-(1H-pyrrole-2-carbonyl)piperazine

• ChemBase ID: 489375
• Molecular Formular: C18H25N3O2
• Molecular Mass: 315.41
• Monoisotopic Mass: 315.19467706
• SMILES: C(=O)(N1CCN(CCC(c2oc(cc2)C)C)CC1)c1[nH]ccc1
• Canonical SMILES: Cc1ccc(o1)C(CCN1CCN(CC1)C(=O)c1ccc[nH]1)C
• InChI: InChI=1S/C18H25N3O2/c1-14(17-6-5-15(2)23-17)7-9-20-10-12-21(13-11-20)18(22)16-4-3-8-19-16/h3-6,8,14,19H,7,9-13H2,1-2H3
• InChIKey: UPLLWUHWRZWRCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(5-methylfuran-2-yl)butyl]-4-(1H-pyrrole-2-carbonyl)piperazine
• IUPAC Traditional name: 1-[3-(5-methylfuran-2-yl)butyl]-4-(1H-pyrrole-2-carbonyl)piperazine
• Synonyms: 1-[3-(5-methyl-2-furyl)butyl]-4-(1H-pyrrol-2-ylcarbonyl)piperazine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.757144
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.44534576
• LogD (pH = 7.4): 1.8704826
• Log P: 2.0448194
• Molar Refractivity: 91.751 cm^3
• Polarizability: 34.55121 Å^3
• Polar Surface Area: 52.48 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.99
• LOG S: -2.35
• Polar Surface Area: 52.48 Å^2
• Rotatable Bonds: 5