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

• ChemBase ID: 580447
• Molecular Formular: C17H20FN5O2
• Molecular Mass: 345.3714032
• Monoisotopic Mass: 345.16010313
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1ncc[nH]1)Cc1cc(F)ccc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1cccc(c1)F)NCc1ncc[nH]1
• InChI: InChI=1S/C17H20FN5O2/c18-13-3-1-2-12(8-13)11-23-7-6-21-17(25)14(23)9-16(24)22-10-15-19-4-5-20-15/h1-5,8,14H,6-7,9-11H2,(H,19,20)(H,21,25)(H,22,24)
• InChIKey: ZKWDYXFPYMGCFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.355161
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.346775
• LogD (pH = 7.4): -0.23399775
• Log P: -0.19660833
• Molar Refractivity: 89.7942 cm^3
• Polarizability: 34.399822 Å^3
• Polar Surface Area: 90.12 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: -1.08
• LOG S: -2.11
• Polar Surface Area: 90.12 Å^2
• Rotatable Bonds: 6