1-(3-acetylphenyl)-3-{[4-(3-methylpiperidin-1-yl)phenyl]methyl}urea

• ChemBase ID: 507139
• Molecular Formular: C22H27N3O2
• Molecular Mass: 365.46868
• Monoisotopic Mass: 365.21032712
• SMILES: N1(c2ccc(CNC(=O)Nc3cc(C(=O)C)ccc3)cc2)CC(CCC1)C
• Canonical SMILES: CC1CCCN(C1)c1ccc(cc1)CNC(=O)Nc1cccc(c1)C(=O)C
• InChI: InChI=1S/C22H27N3O2/c1-16-5-4-12-25(15-16)21-10-8-18(9-11-21)14-23-22(27)24-20-7-3-6-19(13-20)17(2)26/h3,6-11,13,16H,4-5,12,14-15H2,1-2H3,(H2,23,24,27)
• InChIKey: KCKCHCRRGBWYOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-acetylphenyl)-3-{[4-(3-methylpiperidin-1-yl)phenyl]methyl}urea
• IUPAC Traditional name: 1-(3-acetylphenyl)-3-{[4-(3-methylpiperidin-1-yl)phenyl]methyl}urea
• Synonyms: N-(3-acetylphenyl)-N'-[4-(3-methylpiperidin-1-yl)benzyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.245741
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.3770244
• LogD (pH = 7.4): 3.7004175
• Log P: 3.7065902
• Molar Refractivity: 110.552 cm^3
• Polarizability: 41.129295 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: 3.94
• LOG S: -5.23
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 5