3-(1-ethyl-1H-imidazol-2-yl)-1-[2-(2-ethylphenoxy)ethyl]piperidine

• ChemBase ID: 822195
• Molecular Formular: C20H29N3O
• Molecular Mass: 327.46376
• Monoisotopic Mass: 327.23106256
• SMILES: c1(C2CN(CCOc3c(CC)cccc3)CCC2)n(ccn1)CC
• Canonical SMILES: CCc1ccccc1OCCN1CCCC(C1)c1nccn1CC
• InChI: InChI=1S/C20H29N3O/c1-3-17-8-5-6-10-19(17)24-15-14-22-12-7-9-18(16-22)20-21-11-13-23(20)4-2/h5-6,8,10-11,13,18H,3-4,7,9,12,14-16H2,1-2H3
• InChIKey: NTVAUJIFQUJHGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-ethyl-1H-imidazol-2-yl)-1-[2-(2-ethylphenoxy)ethyl]piperidine
• IUPAC Traditional name: 3-(1-ethylimidazol-2-yl)-1-[2-(2-ethylphenoxy)ethyl]piperidine
• Synonyms: 3-(1-ethyl-1H-imidazol-2-yl)-1-[2-(2-ethylphenoxy)ethyl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.4324343
• LogD (pH = 7.4): 2.506331
• Log P: 3.8028975
• Molar Refractivity: 98.8655 cm^3
• Polarizability: 38.245323 Å^3
• Polar Surface Area: 30.29 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.85
• LOG S: -3.87
• Polar Surface Area: 30.29 Å^2
• Rotatable Bonds: 7