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

• ChemBase ID: 372679
• Molecular Formular: C25H30N4O2
• Molecular Mass: 418.5313
• Monoisotopic Mass: 418.23687622
• SMILES: n1c([nH]cc1C)CNC(=O)c1ccc(OC2CCN(CC2)CCc2ccccc2)cc1
• Canonical SMILES: Cc1c[nH]c(n1)CNC(=O)c1ccc(cc1)OC1CCN(CC1)CCc1ccccc1
• InChI: InChI=1S/C25H30N4O2/c1-19-17-26-24(28-19)18-27-25(30)21-7-9-22(10-8-21)31-23-12-15-29(16-13-23)14-11-20-5-3-2-4-6-20/h2-10,17,23H,11-16,18H2,1H3,(H,26,28)(H,27,30)
• InChIKey: HIRXOQSTLGSXER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.961385
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.0057403
• LogD (pH = 7.4): 1.2666826
• Log P: 2.740371
• Molar Refractivity: 122.8009 cm^3
• Polarizability: 47.057823 Å^3
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.11
• LOG S: -5.56
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 8