3-(1-acetylpiperidin-3-yl)-1-[4-(3-chlorophenyl)phenyl]urea

• ChemBase ID: 459219
• Molecular Formular: C20H22ClN3O2
• Molecular Mass: 371.86058
• Monoisotopic Mass: 371.14005464
• SMILES: N1(C(=O)C)CC(NC(=O)Nc2ccc(c3cc(Cl)ccc3)cc2)CCC1
• Canonical SMILES: O=C(Nc1ccc(cc1)c1cccc(c1)Cl)NC1CCCN(C1)C(=O)C
• InChI: InChI=1S/C20H22ClN3O2/c1-14(25)24-11-3-6-19(13-24)23-20(26)22-18-9-7-15(8-10-18)16-4-2-5-17(21)12-16/h2,4-5,7-10,12,19H,3,6,11,13H2,1H3,(H2,22,23,26)
• InChIKey: HMRRXSMUOSRUGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-acetylpiperidin-3-yl)-1-[4-(3-chlorophenyl)phenyl]urea
• IUPAC Traditional name: 3-(1-acetylpiperidin-3-yl)-1-[4-(3-chlorophenyl)phenyl]urea
• Synonyms: N-(1-acetylpiperidin-3-yl)-N'-(3'-chlorobiphenyl-4-yl)urea

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 13.508226
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.06346
• LogD (pH = 7.4): 3.0634599
• Log P: 3.06346
• Molar Refractivity: 103.9369 cm^3
• Polarizability: 40.674015 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 3
• H Acceptors: 2
• H Donor: 2
• Log P: 3.79
• LOG S: -5.15