2-(2-methylphenoxy)-1-{4-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}ethan-1-one

• ChemBase ID: 688179
• Molecular Formular: C23H26N4O2
• Molecular Mass: 390.47814
• Monoisotopic Mass: 390.20557609
• SMILES: n1(c(ncc1)C1CCN(C(=O)COc2c(C)cccc2)CC1)Cc1cnccc1
• Canonical SMILES: O=C(N1CCC(CC1)c1nccn1Cc1cccnc1)COc1ccccc1C
• InChI: InChI=1S/C23H26N4O2/c1-18-5-2-3-7-21(18)29-17-22(28)26-12-8-20(9-13-26)23-25-11-14-27(23)16-19-6-4-10-24-15-19/h2-7,10-11,14-15,20H,8-9,12-13,16-17H2,1H3
• InChIKey: DSOMYNNYZSBYCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.585823
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.6233985
• LogD (pH = 7.4): 2.4213295
• Log P: 2.4521625
• Molar Refractivity: 111.8067 cm^3
• Polarizability: 43.003777 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: 1.96
• LOG S: -2.42
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 6