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

• ChemBase ID: 780917
• Molecular Formular: C21H26N4O3
• Molecular Mass: 382.45614
• Monoisotopic Mass: 382.20049071
• SMILES: C(=O)(Nc1cc(c2cc(OC)ccc2)ccc1)NCCCN1CC(=O)NCC1
• Canonical SMILES: COc1cccc(c1)c1cccc(c1)NC(=O)NCCCN1CCNC(=O)C1
• InChI: InChI=1S/C21H26N4O3/c1-28-19-8-3-6-17(14-19)16-5-2-7-18(13-16)24-21(27)23-9-4-11-25-12-10-22-20(26)15-25/h2-3,5-8,13-14H,4,9-12,15H2,1H3,(H,22,26)(H2,23,24,27)
• InChIKey: MEFGVMYQFVFXMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.360902
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.5780127
• LogD (pH = 7.4): 1.3631899
• Log P: 1.3924369
• Molar Refractivity: 109.8128 cm^3
• Polarizability: 42.860218 Å^3
• Polar Surface Area: 82.7 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.14
• LOG S: -2.96
• Polar Surface Area: 82.7 Å^2
• Rotatable Bonds: 7