4-[(3-fluorophenyl)methyl]-3-[2-(1,2-oxazinan-2-yl)-2-oxoethyl]piperazin-2-one

• ChemBase ID: 707429
• Molecular Formular: C17H22FN3O3
• Molecular Mass: 335.3732832
• Monoisotopic Mass: 335.1645198
• SMILES: C(C1N(Cc2cc(F)ccc2)CCNC1=O)C(=O)N1OCCCC1
• Canonical SMILES: O=C1NCCN(C1CC(=O)N1CCCCO1)Cc1cccc(c1)F
• InChI: InChI=1S/C17H22FN3O3/c18-14-5-3-4-13(10-14)12-20-8-6-19-17(23)15(20)11-16(22)21-7-1-2-9-24-21/h3-5,10,15H,1-2,6-9,11-12H2,(H,19,23)
• InChIKey: HKDUDDWEYJHESK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(3-fluorophenyl)methyl]-3-[2-(1,2-oxazinan-2-yl)-2-oxoethyl]piperazin-2-one
• IUPAC Traditional name: 4-[(3-fluorophenyl)methyl]-3-[2-(1,2-oxazinan-2-yl)-2-oxoethyl]piperazin-2-one
• Synonyms: 4-(3-fluorobenzyl)-3-[2-(1,2-oxazinan-2-yl)-2-oxoethyl]-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.43667
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.48835334
• LogD (pH = 7.4): 0.89607793
• Log P: 0.90479857
• Molar Refractivity: 86.6877 cm^3
• Polarizability: 33.48652 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.57
• LOG S: -1.03
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 4