1-[4-(3-fluorophenyl)phenyl]-3-[3-(4-methylpiperazin-1-yl)propyl]urea

• ChemBase ID: 715211
• Molecular Formular: C21H27FN4O
• Molecular Mass: 370.4636832
• Monoisotopic Mass: 370.21688972
• SMILES: C(=O)(Nc1ccc(c2cc(F)ccc2)cc1)NCCCN1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)CCCNC(=O)Nc1ccc(cc1)c1cccc(c1)F
• InChI: InChI=1S/C21H27FN4O/c1-25-12-14-26(15-13-25)11-3-10-23-21(27)24-20-8-6-17(7-9-20)18-4-2-5-19(22)16-18/h2,4-9,16H,3,10-15H2,1H3,(H2,23,24,27)
• InChIKey: UUTUADUZSOIYTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(3-fluorophenyl)phenyl]-3-[3-(4-methylpiperazin-1-yl)propyl]urea
• IUPAC Traditional name: 1-[4-(3-fluorophenyl)phenyl]-3-[3-(4-methylpiperazin-1-yl)propyl]urea
• Synonyms: N-(3'-fluorobiphenyl-4-yl)-N'-[3-(4-methylpiperazin-1-yl)propyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.531169
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.049730718
• LogD (pH = 7.4): 1.7045912
• Log P: 2.816738
• Molar Refractivity: 108.7816 cm^3
• Polarizability: 42.158024 Å^3
• Polar Surface Area: 47.61 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.89
• LOG S: -4.37
• Polar Surface Area: 47.61 Å^2
• Rotatable Bonds: 6