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

• ChemBase ID: 593962
• Molecular Formular: C19H24FN5O2
• Molecular Mass: 373.4245632
• Monoisotopic Mass: 373.19140325
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCCn1nccc1)Cc1cc(F)ccc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1cccc(c1)F)NCCCn1cccn1
• InChI: InChI=1S/C19H24FN5O2/c20-16-5-1-4-15(12-16)14-24-11-8-22-19(27)17(24)13-18(26)21-6-2-9-25-10-3-7-23-25/h1,3-5,7,10,12,17H,2,6,8-9,11,13-14H2,(H,21,26)(H,22,27)
• InChIKey: WLOUUMCOAMIPPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.369656
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.097858444
• LogD (pH = 7.4): 0.4016256
• Log P: 0.41376278
• Molar Refractivity: 110.7576 cm^3
• Polarizability: 38.058624 Å^3
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.79
• LOG S: -1.96
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 8