1-(4-acetylphenyl)-3-{[1-(furan-2-ylmethyl)piperidin-3-yl]methyl}urea

• ChemBase ID: 598558
• Molecular Formular: C20H25N3O3
• Molecular Mass: 355.4308
• Monoisotopic Mass: 355.18959168
• SMILES: C(=O)(Nc1ccc(C(=O)C)cc1)NCC1CN(Cc2occc2)CCC1
• Canonical SMILES: O=C(Nc1ccc(cc1)C(=O)C)NCC1CCCN(C1)Cc1ccco1
• InChI: InChI=1S/C20H25N3O3/c1-15(24)17-6-8-18(9-7-17)22-20(25)21-12-16-4-2-10-23(13-16)14-19-5-3-11-26-19/h3,5-9,11,16H,2,4,10,12-14H2,1H3,(H2,21,22,25)
• InChIKey: BRLZUJIMQWVEBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-acetylphenyl)-3-{[1-(furan-2-ylmethyl)piperidin-3-yl]methyl}urea
• IUPAC Traditional name: 1-(4-acetylphenyl)-3-{[1-(furan-2-ylmethyl)piperidin-3-yl]methyl}urea
• Synonyms: N-(4-acetylphenyl)-N'-{[1-(2-furylmethyl)piperidin-3-yl]methyl}urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.015571
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.7733159
• LogD (pH = 7.4): 0.9964289
• Log P: 1.9724176
• Molar Refractivity: 102.071 cm^3
• Polarizability: 38.38385 Å^3
• Polar Surface Area: 74.58 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.41
• LOG S: -3.85
• Polar Surface Area: 74.58 Å^2
• Rotatable Bonds: 6