1-[4-(1-benzyl-1H-imidazol-2-yl)piperidin-1-yl]-2-(4-methylphenoxy)ethan-1-one

• ChemBase ID: 647289
• Molecular Formular: C24H27N3O2
• Molecular Mass: 389.49008
• Monoisotopic Mass: 389.21032712
• SMILES: n1(c(ncc1)C1CCN(C(=O)COc2ccc(cc2)C)CC1)Cc1ccccc1
• Canonical SMILES: Cc1ccc(cc1)OCC(=O)N1CCC(CC1)c1nccn1Cc1ccccc1
• InChI: InChI=1S/C24H27N3O2/c1-19-7-9-22(10-8-19)29-18-23(28)26-14-11-21(12-15-26)24-25-13-16-27(24)17-20-5-3-2-4-6-20/h2-10,13,16,21H,11-12,14-15,17-18H2,1H3
• InChIKey: UAGCANGCATYFFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(1-benzyl-1H-imidazol-2-yl)piperidin-1-yl]-2-(4-methylphenoxy)ethan-1-one
• IUPAC Traditional name: 1-[4-(1-benzylimidazol-2-yl)piperidin-1-yl]-2-(4-methylphenoxy)ethanone
• Synonyms: 4-(1-benzyl-1H-imidazol-2-yl)-1-[(4-methylphenoxy)acetyl]piperidine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 0
• Log P: 3.45
• LOG S: -4.99
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 6
• H Acceptors: 3

JChem

• LogD (pH = 5.5): 3.0085545
• LogD (pH = 7.4): 3.6416974
• Log P: 3.6698349
• Molar Refractivity: 113.9636 cm^3
• Polarizability: 43.905872 Å^3
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 16.586283
• H Acceptors: 3
• H Donor: 0