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

• ChemBase ID: 689735
• Molecular Formular: C20H29N3O2
• Molecular Mass: 343.46316
• Monoisotopic Mass: 343.22597718
• SMILES: n1(c(ncc1)c1cc(OCCO)ccc1)CC1CCN(CC1)C(C)C
• Canonical SMILES: OCCOc1cccc(c1)c1nccn1CC1CCN(CC1)C(C)C
• InChI: InChI=1S/C20H29N3O2/c1-16(2)22-9-6-17(7-10-22)15-23-11-8-21-20(23)18-4-3-5-19(14-18)25-13-12-24/h3-5,8,11,14,16-17,24H,6-7,9-10,12-13,15H2,1-2H3
• InChIKey: LOSKHOFZZZHBBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.102175
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.4660023
• LogD (pH = 7.4): 0.05084726
• Log P: 2.5162387
• Molar Refractivity: 111.2031 cm^3
• Polarizability: 39.68533 Å^3
• Polar Surface Area: 50.52 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.44
• LOG S: -2.78
• Polar Surface Area: 50.52 Å^2
• Rotatable Bonds: 7