N-(1,3-dihydroxypropan-2-yl)-2-{1-[(4-fluorophenyl)methyl]-3-oxopiperazin-2-yl}acetamide

• ChemBase ID: 479010
• Molecular Formular: C16H22FN3O4
• Molecular Mass: 339.3619832
• Monoisotopic Mass: 339.15943442
• SMILES: N1(C(C(=O)NCC1)CC(=O)NC(CO)CO)Cc1ccc(F)cc1
• Canonical SMILES: OCC(NC(=O)CC1C(=O)NCCN1Cc1ccc(cc1)F)CO
• InChI: InChI=1S/C16H22FN3O4/c17-12-3-1-11(2-4-12)8-20-6-5-18-16(24)14(20)7-15(23)19-13(9-21)10-22/h1-4,13-14,21-22H,5-10H2,(H,18,24)(H,19,23)
• InChIKey: HZZXZHOBQOSPPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1,3-dihydroxypropan-2-yl)-2-{1-[(4-fluorophenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• IUPAC Traditional name: N-(1,3-dihydroxypropan-2-yl)-2-{1-[(4-fluorophenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• Synonyms: 2-[1-(4-fluorobenzyl)-3-oxo-2-piperazinyl]-N-[2-hydroxy-1-(hydroxymethyl)ethyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.725328
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -1.6768992
• LogD (pH = 7.4): -1.2071655
• Log P: -1.1962148
• Molar Refractivity: 85.1546 cm^3
• Polarizability: 32.9705 Å^3
• Polar Surface Area: 101.9 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 4
• Log P: -1.34
• LOG S: -1.84
• Polar Surface Area: 101.9 Å^2
• Rotatable Bonds: 7