2-(2-phenyl-1H-imidazol-1-yl)-1-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]ethan-1-one

• ChemBase ID: 512742
• Molecular Formular: C22H24N4O2
• Molecular Mass: 376.45156
• Monoisotopic Mass: 376.18992603
• SMILES: n1(c(ncc1)c1ccccc1)CC(=O)N1CCC(CC1)OCc1cnccc1
• Canonical SMILES: O=C(N1CCC(CC1)OCc1cccnc1)Cn1ccnc1c1ccccc1
• InChI: InChI=1S/C22H24N4O2/c27-21(16-26-14-11-24-22(26)19-6-2-1-3-7-19)25-12-8-20(9-13-25)28-17-18-5-4-10-23-15-18/h1-7,10-11,14-15,20H,8-9,12-13,16-17H2
• InChIKey: MKUKMZGDCJPVRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-phenyl-1H-imidazol-1-yl)-1-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-(2-phenylimidazol-1-yl)-1-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]ethanone
• Synonyms: 3-[({1-[(2-phenyl-1H-imidazol-1-yl)acetyl]-4-piperidinyl}oxy)methyl]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.0670953
• LogD (pH = 7.4): 1.6700925
• Log P: 1.6896018
• Molar Refractivity: 117.6425 cm^3
• Polarizability: 42.002087 Å^3
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.89
• LOG S: -2.26
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 6