2-(3-methoxyphenoxy)-1-{3-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidin-1-yl}ethan-1-one

• ChemBase ID: 785593
• Molecular Formular: C20H27N3O3
• Molecular Mass: 357.44668
• Monoisotopic Mass: 357.20524174
• SMILES: c1(n(ccn1)C(C)C)C1CN(C(=O)COc2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)OCC(=O)N1CCCC(C1)c1nccn1C(C)C
• InChI: InChI=1S/C20H27N3O3/c1-15(2)23-11-9-21-20(23)16-6-5-10-22(13-16)19(24)14-26-18-8-4-7-17(12-18)25-3/h4,7-9,11-12,15-16H,5-6,10,13-14H2,1-3H3
• InChIKey: QHTIAFMXBHEWQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-methoxyphenoxy)-1-{3-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidin-1-yl}ethan-1-one
• IUPAC Traditional name: 1-[3-(1-isopropylimidazol-2-yl)piperidin-1-yl]-2-(3-methoxyphenoxy)ethanone
• Synonyms: 3-(1-isopropyl-1H-imidazol-2-yl)-1-[(3-methoxyphenoxy)acetyl]piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.580044
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.5484778
• LogD (pH = 7.4): 2.176149
• Log P: 2.2035594
• Molar Refractivity: 99.7864 cm^3
• Polarizability: 38.748325 Å^3
• Polar Surface Area: 56.59 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.94
• LOG S: -3.46
• Polar Surface Area: 56.59 Å^2
• Rotatable Bonds: 6