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

• ChemBase ID: 502620
• Molecular Formular: C23H26N4O
• Molecular Mass: 374.47874
• Monoisotopic Mass: 374.21066147
• SMILES: n1(c(ncc1)C1CCN(C(=O)Cc2c(C)cccc2)CC1)Cc1ccncc1
• Canonical SMILES: O=C(N1CCC(CC1)c1nccn1Cc1ccncc1)Cc1ccccc1C
• InChI: InChI=1S/C23H26N4O/c1-18-4-2-3-5-21(18)16-22(28)26-13-8-20(9-14-26)23-25-12-15-27(23)17-19-6-10-24-11-7-19/h2-7,10-12,15,20H,8-9,13-14,16-17H2,1H3
• InChIKey: ZMNAZWVDRBHKCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.83992
• LogD (pH = 7.4): 2.7363114
• Log P: 2.7695987
• Molar Refractivity: 110.5665 cm^3
• Polarizability: 42.32839 Å^3
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.33
• LOG S: -2.62
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 5