4-[2-(2H-1,3-benzodioxol-5-yl)acetyl]-1-[(2-fluorophenyl)methyl]piperazin-2-one

• ChemBase ID: 834937
• Molecular Formular: C20H19FN2O4
• Molecular Mass: 370.3742632
• Monoisotopic Mass: 370.13288532
• SMILES: N1(C(=O)CN(C(=O)Cc2cc3c(OCO3)cc2)CC1)Cc1c(F)cccc1
• Canonical SMILES: O=C(N1CCN(C(=O)C1)Cc1ccccc1F)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H19FN2O4/c21-16-4-2-1-3-15(16)11-22-7-8-23(12-20(22)25)19(24)10-14-5-6-17-18(9-14)27-13-26-17/h1-6,9H,7-8,10-13H2
• InChIKey: ZSTIFXRADSDKAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(2H-1,3-benzodioxol-5-yl)acetyl]-1-[(2-fluorophenyl)methyl]piperazin-2-one
• IUPAC Traditional name: 4-[2-(2H-1,3-benzodioxol-5-yl)acetyl]-1-[(2-fluorophenyl)methyl]piperazin-2-one
• Synonyms: 4-(1,3-benzodioxol-5-ylacetyl)-1-(2-fluorobenzyl)-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.415483
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.68868
• LogD (pH = 7.4): 1.68868
• Log P: 1.68868
• Molar Refractivity: 95.3083 cm^3
• Polarizability: 36.683083 Å^3
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.1
• LOG S: -3.69
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 4