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

• ChemBase ID: 642393
• Molecular Formular: C15H19FN4O3
• Molecular Mass: 322.3347632
• Monoisotopic Mass: 322.14411871
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCC(=O)N)Cc1cc(F)ccc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1cccc(c1)F)NCC(=O)N
• InChI: InChI=1S/C15H19FN4O3/c16-11-3-1-2-10(6-11)9-20-5-4-18-15(23)12(20)7-14(22)19-8-13(17)21/h1-3,6,12H,4-5,7-9H2,(H2,17,21)(H,18,23)(H,19,22)
• InChIKey: OXSWVOZKHNKBKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.210051
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.7370118
• LogD (pH = 7.4): -1.217728
• Log P: -1.2047372
• Molar Refractivity: 80.8066 cm^3
• Polarizability: 31.094154 Å^3
• Polar Surface Area: 104.53 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: -1.45
• LOG S: -1.62
• Polar Surface Area: 104.53 Å^2
• Rotatable Bonds: 6