3-(1-methanesulfonylpiperidin-4-yl)-1-(2-phenylphenyl)urea

• ChemBase ID: 577472
• Molecular Formular: C19H23N3O3S
• Molecular Mass: 373.46922
• Monoisotopic Mass: 373.14601261
• SMILES: S(=O)(=O)(N1CCC(NC(=O)Nc2c(c3ccccc3)cccc2)CC1)C
• Canonical SMILES: O=C(Nc1ccccc1c1ccccc1)NC1CCN(CC1)S(=O)(=O)C
• InChI: InChI=1S/C19H23N3O3S/c1-26(24,25)22-13-11-16(12-14-22)20-19(23)21-18-10-6-5-9-17(18)15-7-3-2-4-8-15/h2-10,16H,11-14H2,1H3,(H2,20,21,23)
• InChIKey: XOXLPXOXFYRYJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-methanesulfonylpiperidin-4-yl)-1-(2-phenylphenyl)urea
• IUPAC Traditional name: 3-(1-methanesulfonylpiperidin-4-yl)-1-(2-phenylphenyl)urea
• Synonyms: N-biphenyl-2-yl-N'-[1-(methylsulfonyl)piperidin-4-yl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.908828
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.4970514
• LogD (pH = 7.4): 1.49705
• Log P: 1.4970514
• Molar Refractivity: 102.9539 cm^3
• Polarizability: 41.07351 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.97
• LOG S: -4.46
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 3