1-(4-cyano-2-fluorophenyl)-3-{[1-(furan-2-ylmethyl)piperidin-3-yl]methyl}urea

• ChemBase ID: 697343
• Molecular Formular: C19H21FN4O2
• Molecular Mass: 356.3940432
• Monoisotopic Mass: 356.16485415
• SMILES: C(=O)(Nc1c(cc(C#N)cc1)F)NCC1CN(Cc2occc2)CCC1
• Canonical SMILES: N#Cc1ccc(c(c1)F)NC(=O)NCC1CCCN(C1)Cc1ccco1
• InChI: InChI=1S/C19H21FN4O2/c20-17-9-14(10-21)5-6-18(17)23-19(25)22-11-15-3-1-7-24(12-15)13-16-4-2-8-26-16/h2,4-6,8-9,15H,1,3,7,11-13H2,(H2,22,23,25)
• InChIKey: NLCWPVCBAFXTAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-cyano-2-fluorophenyl)-3-{[1-(furan-2-ylmethyl)piperidin-3-yl]methyl}urea
• IUPAC Traditional name: 1-(4-cyano-2-fluorophenyl)-3-{[1-(furan-2-ylmethyl)piperidin-3-yl]methyl}urea
• Synonyms: N-(4-cyano-2-fluorophenyl)-N'-{[1-(2-furylmethyl)piperidin-3-yl]methyl}urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.429323
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.3321603
• LogD (pH = 7.4): 1.4375485
• Log P: 2.4135683
• Molar Refractivity: 97.6062 cm^3
• Polarizability: 36.172493 Å^3
• Polar Surface Area: 81.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.18
• LOG S: -3.92
• Polar Surface Area: 81.3 Å^2
• Rotatable Bonds: 5