1-[4-(furan-2-yl)phenyl]-3-[(1-methanesulfonylpiperidin-3-yl)methyl]urea

• ChemBase ID: 507657
• Molecular Formular: C18H23N3O4S
• Molecular Mass: 377.45792
• Monoisotopic Mass: 377.14092723
• SMILES: S(=O)(=O)(N1CC(CNC(=O)Nc2ccc(c3occc3)cc2)CCC1)C
• Canonical SMILES: O=C(Nc1ccc(cc1)c1ccco1)NCC1CCCN(C1)S(=O)(=O)C
• InChI: InChI=1S/C18H23N3O4S/c1-26(23,24)21-10-2-4-14(13-21)12-19-18(22)20-16-8-6-15(7-9-16)17-5-3-11-25-17/h3,5-9,11,14H,2,4,10,12-13H2,1H3,(H2,19,20,22)
• InChIKey: GXOIDOOZBWJVQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(furan-2-yl)phenyl]-3-[(1-methanesulfonylpiperidin-3-yl)methyl]urea
• IUPAC Traditional name: 1-[4-(furan-2-yl)phenyl]-3-[(1-methanesulfonylpiperidin-3-yl)methyl]urea
• Synonyms: N-[4-(2-furyl)phenyl]-N'-{[1-(methylsulfonyl)piperidin-3-yl]methyl}urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.200872
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.0594555
• LogD (pH = 7.4): 1.0594548
• Log P: 1.0594555
• Molar Refractivity: 100.064 cm^3
• Polarizability: 39.798893 Å^3
• Polar Surface Area: 91.65 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.82
• LOG S: -4.36
• Polar Surface Area: 91.65 Å^2
• Rotatable Bonds: 4