3-{2-[2-(4-fluorophenyl)piperidin-1-yl]-2-oxoethyl}-1,3-diazinane-2,4-dione

• ChemBase ID: 495561
• Molecular Formular: C17H20FN3O3
• Molecular Mass: 333.3574032
• Monoisotopic Mass: 333.14886974
• SMILES: N1(C(=O)NCCC1=O)CC(=O)N1C(c2ccc(cc2)F)CCCC1
• Canonical SMILES: Fc1ccc(cc1)C1CCCCN1C(=O)CN1C(=O)CCNC1=O
• InChI: InChI=1S/C17H20FN3O3/c18-13-6-4-12(5-7-13)14-3-1-2-10-20(14)16(23)11-21-15(22)8-9-19-17(21)24/h4-7,14H,1-3,8-11H2,(H,19,24)
• InChIKey: GVBFEKMSVOWAFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[2-(4-fluorophenyl)piperidin-1-yl]-2-oxoethyl}-1,3-diazinane-2,4-dione
• IUPAC Traditional name: 3-{2-[2-(4-fluorophenyl)piperidin-1-yl]-2-oxoethyl}-1,3-diazinane-2,4-dione
• Synonyms: 3-{2-[2-(4-fluorophenyl)piperidin-1-yl]-2-oxoethyl}dihydropyrimidine-2,4(1H,3H)-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.137001
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9061694
• LogD (pH = 7.4): 0.90616864
• Log P: 0.9061694
• Molar Refractivity: 84.9836 cm^3
• Polarizability: 32.506588 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.24
• LOG S: -3.15
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 3