2-(4-{[2-(cyclohex-3-en-1-yl)-1H-imidazol-1-yl]methyl}piperidin-1-yl)ethan-1-ol

• ChemBase ID: 555289
• Molecular Formular: C17H27N3O
• Molecular Mass: 289.41578
• Monoisotopic Mass: 289.2154125
• SMILES: n1(c(ncc1)C1CC=CCC1)CC1CCN(CC1)CCO
• Canonical SMILES: OCCN1CCC(CC1)Cn1ccnc1C1CCC=CC1
• InChI: InChI=1S/C17H27N3O/c21-13-12-19-9-6-15(7-10-19)14-20-11-8-18-17(20)16-4-2-1-3-5-16/h1-2,8,11,15-16,21H,3-7,9-10,12-14H2
• InChIKey: TYDKNFLJXWBOHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{[2-(cyclohex-3-en-1-yl)-1H-imidazol-1-yl]methyl}piperidin-1-yl)ethan-1-ol
• IUPAC Traditional name: 2-(4-{[2-(cyclohex-3-en-1-yl)imidazol-1-yl]methyl}piperidin-1-yl)ethanol
• Synonyms: 2-{4-[(2-cyclohex-3-en-1-yl-1H-imidazol-1-yl)methyl]piperidin-1-yl}ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.593252
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.2719646
• LogD (pH = 7.4): 0.030988501
• Log P: 1.750402
• Molar Refractivity: 87.2304 cm^3
• Polarizability: 33.21308 Å^3
• Polar Surface Area: 41.29 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.22
• LOG S: -2.2
• Polar Surface Area: 41.29 Å^2
• Rotatable Bonds: 5