3-[(1-methanesulfonylpiperidin-3-yl)methyl]-1-{3-[(2-methylprop-2-en-1-yl)oxy]phenyl}urea

• ChemBase ID: 790822
• Molecular Formular: C18H27N3O4S
• Molecular Mass: 381.48968
• Monoisotopic Mass: 381.17222736
• SMILES: S(=O)(=O)(N1CC(CNC(=O)Nc2cc(OCC(=C)C)ccc2)CCC1)C
• Canonical SMILES: CC(=C)COc1cccc(c1)NC(=O)NCC1CCCN(C1)S(=O)(=O)C
• InChI: InChI=1S/C18H27N3O4S/c1-14(2)13-25-17-8-4-7-16(10-17)20-18(22)19-11-15-6-5-9-21(12-15)26(3,23)24/h4,7-8,10,15H,1,5-6,9,11-13H2,2-3H3,(H2,19,20,22)
• InChIKey: NLFDZTMOLDEPDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.1566105
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1689233
• LogD (pH = 7.4): 1.1689225
• Log P: 1.1689233
• Molar Refractivity: 102.4448 cm^3
• Polarizability: 39.805866 Å^3
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.02
• LOG S: -4.56
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 6