1-{4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-2-(4-methoxyphenyl)ethan-1-one

• ChemBase ID: 319618
• Molecular Formular: C22H29N3O2
• Molecular Mass: 367.48456
• Monoisotopic Mass: 367.22597718
• SMILES: n1(c(ncc1)C1CCN(C(=O)Cc2ccc(cc2)OC)CC1)CC1CCC1
• Canonical SMILES: COc1ccc(cc1)CC(=O)N1CCC(CC1)c1nccn1CC1CCC1
• InChI: InChI=1S/C22H29N3O2/c1-27-20-7-5-17(6-8-20)15-21(26)24-12-9-19(10-13-24)22-23-11-14-25(22)16-18-3-2-4-18/h5-8,11,14,18-19H,2-4,9-10,12-13,15-16H2,1H3
• InChIKey: ZQJPUIOQFRGAID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-2-(4-methoxyphenyl)ethan-1-one
• IUPAC Traditional name: 1-{4-[1-(cyclobutylmethyl)imidazol-2-yl]piperidin-1-yl}-2-(4-methoxyphenyl)ethanone
• Synonyms: 4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]-1-[(4-methoxyphenyl)acetyl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1364992
• LogD (pH = 7.4): 2.7863338
• Log P: 2.8168511
• Molar Refractivity: 106.0758 cm^3
• Polarizability: 41.01863 Å^3
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.96
• LOG S: -4.41
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 6