1-(4-fluoro-3-methoxyphenyl)-3-[3-(3-oxopiperazin-1-yl)propyl]urea

• ChemBase ID: 555253
• Molecular Formular: C15H21FN4O3
• Molecular Mass: 324.3506432
• Monoisotopic Mass: 324.15976877
• SMILES: C(=O)(Nc1cc(c(cc1)F)OC)NCCCN1CC(=O)NCC1
• Canonical SMILES: COc1cc(ccc1F)NC(=O)NCCCN1CCNC(=O)C1
• InChI: InChI=1S/C15H21FN4O3/c1-23-13-9-11(3-4-12(13)16)19-15(22)18-5-2-7-20-8-6-17-14(21)10-20/h3-4,9H,2,5-8,10H2,1H3,(H,17,21)(H2,18,19,22)
• InChIKey: NSGRUQLYYJSJPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-fluoro-3-methoxyphenyl)-3-[3-(3-oxopiperazin-1-yl)propyl]urea
• IUPAC Traditional name: 1-(4-fluoro-3-methoxyphenyl)-3-[3-(3-oxopiperazin-1-yl)propyl]urea
• Synonyms: N-(4-fluoro-3-methoxyphenyl)-N'-[3-(3-oxopiperazin-1-yl)propyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.377092
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.92651075
• LogD (pH = 7.4): -0.14133354
• Log P: -0.112086535
• Molar Refractivity: 84.893 cm^3
• Polarizability: 31.67602 Å^3
• Polar Surface Area: 82.7 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: 0.23
• LOG S: -3.07
• Polar Surface Area: 82.7 Å^2
• Rotatable Bonds: 6