1-[4-(1H-imidazol-1-yl)phenyl]-3-(1-methanesulfonylpiperidin-4-yl)urea

• ChemBase ID: 833754
• Molecular Formular: C16H21N5O3S
• Molecular Mass: 363.43464
• Monoisotopic Mass: 363.13651056
• SMILES: S(=O)(=O)(N1CCC(NC(=O)Nc2ccc(n3cncc3)cc2)CC1)C
• Canonical SMILES: O=C(Nc1ccc(cc1)n1cncc1)NC1CCN(CC1)S(=O)(=O)C
• InChI: InChI=1S/C16H21N5O3S/c1-25(23,24)21-9-6-14(7-10-21)19-16(22)18-13-2-4-15(5-3-13)20-11-8-17-12-20/h2-5,8,11-12,14H,6-7,9-10H2,1H3,(H2,18,19,22)
• InChIKey: FEPZOBJXTYQLFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(1H-imidazol-1-yl)phenyl]-3-(1-methanesulfonylpiperidin-4-yl)urea
• IUPAC Traditional name: 1-[4-(imidazol-1-yl)phenyl]-3-(1-methanesulfonylpiperidin-4-yl)urea
• Synonyms: N-[4-(1H-imidazol-1-yl)phenyl]-N'-[1-(methylsulfonyl)piperidin-4-yl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.90992
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.8623458
• LogD (pH = 7.4): -0.41955778
• Log P: -0.38700953
• Molar Refractivity: 105.7661 cm^3
• Polarizability: 37.25161 Å^3
• Polar Surface Area: 96.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.97
• LOG S: -2.68
• Polar Surface Area: 96.33 Å^2
• Rotatable Bonds: 3