1-(1-benzoylpiperidin-3-yl)-3-(2-propylphenyl)urea

• ChemBase ID: 775468
• Molecular Formular: C22H27N3O2
• Molecular Mass: 365.46868
• Monoisotopic Mass: 365.21032712
• SMILES: N1(C(=O)c2ccccc2)CC(NC(=O)Nc2c(CCC)cccc2)CCC1
• Canonical SMILES: CCCc1ccccc1NC(=O)NC1CCCN(C1)C(=O)c1ccccc1
• InChI: InChI=1S/C22H27N3O2/c1-2-9-17-10-6-7-14-20(17)24-22(27)23-19-13-8-15-25(16-19)21(26)18-11-4-3-5-12-18/h3-7,10-12,14,19H,2,8-9,13,15-16H2,1H3,(H2,23,24,27)
• InChIKey: QSNGPPIJIWLPNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-benzoylpiperidin-3-yl)-3-(2-propylphenyl)urea
• IUPAC Traditional name: 1-(1-benzoylpiperidin-3-yl)-3-(2-propylphenyl)urea
• Synonyms: N-(1-benzoylpiperidin-3-yl)-N'-(2-propylphenyl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.657696
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 4.068923
• LogD (pH = 7.4): 4.068923
• Log P: 4.0689235
• Molar Refractivity: 108.9096 cm^3
• Polarizability: 40.853664 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.39
• LOG S: -4.76
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 5