4-(furan-3-ylmethyl)-3-{2-oxo-2-[4-(pyridin-3-yloxy)piperidin-1-yl]ethyl}piperazin-2-one

• ChemBase ID: 332056
• Molecular Formular: C21H26N4O4
• Molecular Mass: 398.45554
• Monoisotopic Mass: 398.19540533
• SMILES: C(C1N(Cc2cocc2)CCNC1=O)C(=O)N1CCC(CC1)Oc1cnccc1
• Canonical SMILES: O=C1NCCN(C1CC(=O)N1CCC(CC1)Oc1cccnc1)Cc1cocc1
• InChI: InChI=1S/C21H26N4O4/c26-20(24-8-3-17(4-9-24)29-18-2-1-6-22-13-18)12-19-21(27)23-7-10-25(19)14-16-5-11-28-15-16/h1-2,5-6,11,13,15,17,19H,3-4,7-10,12,14H2,(H,23,27)
• InChIKey: YEBOEWRJZIUKTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(furan-3-ylmethyl)-3-{2-oxo-2-[4-(pyridin-3-yloxy)piperidin-1-yl]ethyl}piperazin-2-one
• IUPAC Traditional name: 4-(furan-3-ylmethyl)-3-{2-oxo-2-[4-(pyridin-3-yloxy)piperidin-1-yl]ethyl}piperazin-2-one
• Synonyms: 4-(3-furylmethyl)-3-{2-oxo-2-[4-(3-pyridinyloxy)-1-piperidinyl]ethyl}-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.577815
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.8399198
• LogD (pH = 7.4): -0.2347717
• Log P: -0.22001944
• Molar Refractivity: 105.9208 cm^3
• Polarizability: 41.187412 Å^3
• Polar Surface Area: 87.91 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.08
• LOG S: -0.69
• Polar Surface Area: 87.91 Å^2
• Rotatable Bonds: 6