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

• ChemBase ID: 351904
• Molecular Formular: C15H20FN3O3
• Molecular Mass: 309.3360032
• Monoisotopic Mass: 309.14886974
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCO)Cc1cc(F)ccc1
• Canonical SMILES: OCCNC(=O)CC1C(=O)NCCN1Cc1cccc(c1)F
• InChI: InChI=1S/C15H20FN3O3/c16-12-3-1-2-11(8-12)10-19-6-4-18-15(22)13(19)9-14(21)17-5-7-20/h1-3,8,13,20H,4-7,9-10H2,(H,17,21)(H,18,22)
• InChIKey: ALXMXRZDRVMIFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(3-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-(2-hydroxyethyl)acetamide
• IUPAC Traditional name: 2-{1-[(3-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-(2-hydroxyethyl)acetamide
• Synonyms: 2-[1-(3-fluorobenzyl)-3-oxo-2-piperazinyl]-N-(2-hydroxyethyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.379914
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.0773648
• LogD (pH = 7.4): -0.57801586
• Log P: -0.5658799
• Molar Refractivity: 79.1921 cm^3
• Polarizability: 30.472498 Å^3
• Polar Surface Area: 81.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -1.21
• LOG S: -1.73
• Polar Surface Area: 81.67 Å^2
• Rotatable Bonds: 6