3-{2-[4-(benzyloxy)piperidin-1-yl]-2-oxoethyl}-4-(furan-3-ylmethyl)piperazin-2-one

• ChemBase ID: 850349
• Molecular Formular: C23H29N3O4
• Molecular Mass: 411.49406
• Monoisotopic Mass: 411.21580642
• SMILES: C(C1N(Cc2cocc2)CCNC1=O)C(=O)N1CCC(CC1)OCc1ccccc1
• Canonical SMILES: O=C1NCCN(C1CC(=O)N1CCC(CC1)OCc1ccccc1)Cc1cocc1
• InChI: InChI=1S/C23H29N3O4/c27-22(14-21-23(28)24-9-12-26(21)15-19-8-13-29-16-19)25-10-6-20(7-11-25)30-17-18-4-2-1-3-5-18/h1-5,8,13,16,20-21H,6-7,9-12,14-15,17H2,(H,24,28)
• InChIKey: GCXGWPVSMGQOPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[4-(benzyloxy)piperidin-1-yl]-2-oxoethyl}-4-(furan-3-ylmethyl)piperazin-2-one
• IUPAC Traditional name: 3-{2-[4-(benzyloxy)piperidin-1-yl]-2-oxoethyl}-4-(furan-3-ylmethyl)piperazin-2-one
• Synonyms: 3-{2-[4-(benzyloxy)-1-piperidinyl]-2-oxoethyl}-4-(3-furylmethyl)-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.639875
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.47944206
• LogD (pH = 7.4): 1.0172975
• Log P: 1.031101
• Molar Refractivity: 113.1816 cm^3
• Polarizability: 43.91061 Å^3
• Polar Surface Area: 75.02 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.94
• LOG S: -1.5
• Polar Surface Area: 75.02 Å^2
• Rotatable Bonds: 7