1-[4-({3-[3-(propan-2-yloxy)benzoyl]piperidin-1-yl}methyl)phenyl]imidazolidin-2-one

• ChemBase ID: 853775
• Molecular Formular: C25H31N3O3
• Molecular Mass: 421.53194
• Monoisotopic Mass: 421.23654187
• SMILES: C1(=O)N(c2ccc(CN3CC(C(=O)c4cc(OC(C)C)ccc4)CCC3)cc2)CCN1
• Canonical SMILES: CC(Oc1cccc(c1)C(=O)C1CCCN(C1)Cc1ccc(cc1)N1CCNC1=O)C
• InChI: InChI=1S/C25H31N3O3/c1-18(2)31-23-7-3-5-20(15-23)24(29)21-6-4-13-27(17-21)16-19-8-10-22(11-9-19)28-14-12-26-25(28)30/h3,5,7-11,15,18,21H,4,6,12-14,16-17H2,1-2H3,(H,26,30)
• InChIKey: CPVXCXKQDBIDAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-({3-[3-(propan-2-yloxy)benzoyl]piperidin-1-yl}methyl)phenyl]imidazolidin-2-one
• IUPAC Traditional name: 1-(4-{[3-(3-isopropoxybenzoyl)piperidin-1-yl]methyl}phenyl)imidazolidin-2-one
• Synonyms: 1-(4-{[3-(3-isopropoxybenzoyl)-1-piperidinyl]methyl}phenyl)-2-imidazolidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.516005
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.81734836
• LogD (pH = 7.4): 2.5863943
• Log P: 3.3339934
• Molar Refractivity: 121.8596 cm^3
• Polarizability: 46.985725 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.73
• LOG S: -5.14
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 6