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

• ChemBase ID: 464285
• Molecular Formular: C21H25FN4O3
• Molecular Mass: 400.4466032
• Monoisotopic Mass: 400.1910689
• SMILES: C(C1N(Cc2cocc2)CCNC1=O)C(=O)N1CCN(c2c(F)cccc2)CC1
• Canonical SMILES: O=C(N1CCN(CC1)c1ccccc1F)CC1C(=O)NCCN1Cc1ccoc1
• InChI: InChI=1S/C21H25FN4O3/c22-17-3-1-2-4-18(17)24-8-10-25(11-9-24)20(27)13-19-21(28)23-6-7-26(19)14-16-5-12-29-15-16/h1-5,12,15,19H,6-11,13-14H2,(H,23,28)
• InChIKey: VSNNSIFMWLRNJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.314455
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6747225
• LogD (pH = 7.4): 1.2125717
• Log P: 1.2263834
• Molar Refractivity: 106.8585 cm^3
• Polarizability: 40.386787 Å^3
• Polar Surface Area: 69.03 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.8
• LOG S: -1.38
• Polar Surface Area: 69.03 Å^2
• Rotatable Bonds: 5