N-[(1-methyl-1H-imidazol-2-yl)methyl]-4-{[1-(2-phenylethyl)piperidin-4-yl]oxy}benzamide

• ChemBase ID: 861482
• Molecular Formular: C25H30N4O2
• Molecular Mass: 418.5313
• Monoisotopic Mass: 418.23687622
• SMILES: c1(n(ccn1)C)CNC(=O)c1ccc(OC2CCN(CC2)CCc2ccccc2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)OC1CCN(CC1)CCc1ccccc1)NCc1nccn1C
• InChI: InChI=1S/C25H30N4O2/c1-28-18-14-26-24(28)19-27-25(30)21-7-9-22(10-8-21)31-23-12-16-29(17-13-23)15-11-20-5-3-2-4-6-20/h2-10,14,18,23H,11-13,15-17,19H2,1H3,(H,27,30)
• InChIKey: AWLSIAYGLJNPIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-methyl-1H-imidazol-2-yl)methyl]-4-{[1-(2-phenylethyl)piperidin-4-yl]oxy}benzamide
• IUPAC Traditional name: N-[(1-methylimidazol-2-yl)methyl]-4-{[1-(2-phenylethyl)piperidin-4-yl]oxy}benzamide
• Synonyms: N-[(1-methyl-1H-imidazol-2-yl)methyl]-4-{[1-(2-phenylethyl)-4-piperidinyl]oxy}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.969777
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.8330584
• LogD (pH = 7.4): 1.3605417
• Log P: 2.832677
• Molar Refractivity: 123.1061 cm^3
• Polarizability: 47.052876 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.86
• LOG S: -5.57
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 8