3-(2-chloro-4-fluorophenyl)-1-[2-methyl-2-(4-methylpiperazin-1-yl)propyl]urea

• ChemBase ID: 705975
• Molecular Formular: C16H24ClFN4O
• Molecular Mass: 342.8393632
• Monoisotopic Mass: 342.16226731
• SMILES: N1(C(CNC(=O)Nc2c(cc(cc2)F)Cl)(C)C)CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)C(CNC(=O)Nc1ccc(cc1Cl)F)(C)C
• InChI: InChI=1S/C16H24ClFN4O/c1-16(2,22-8-6-21(3)7-9-22)11-19-15(23)20-14-5-4-12(18)10-13(14)17/h4-5,10H,6-9,11H2,1-3H3,(H2,19,20,23)
• InChIKey: XUDHZASYDOKCQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-chloro-4-fluorophenyl)-1-[2-methyl-2-(4-methylpiperazin-1-yl)propyl]urea
• IUPAC Traditional name: 3-(2-chloro-4-fluorophenyl)-1-[2-methyl-2-(4-methylpiperazin-1-yl)propyl]urea
• Synonyms: N-(2-chloro-4-fluorophenyl)-N'-[2-methyl-2-(4-methylpiperazin-1-yl)propyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.331262
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.3134317
• LogD (pH = 7.4): 1.4585876
• Log P: 2.4107492
• Molar Refractivity: 92.6418 cm^3
• Polarizability: 34.977226 Å^3
• Polar Surface Area: 47.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.8
• LOG S: -3.24
• Polar Surface Area: 47.61 Å^2
• Rotatable Bonds: 4