1-{[1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-3-[2-(2-methylphenyl)ethyl]piperidine

• ChemBase ID: 765539
• Molecular Formular: C21H31N3O
• Molecular Mass: 341.49034
• Monoisotopic Mass: 341.24671263
• SMILES: c1(n(cnc1)CCOC)CN1CC(CCc2c(C)cccc2)CCC1
• Canonical SMILES: COCCn1cncc1CN1CCCC(C1)CCc1ccccc1C
• InChI: InChI=1S/C21H31N3O/c1-18-6-3-4-8-20(18)10-9-19-7-5-11-23(15-19)16-21-14-22-17-24(21)12-13-25-2/h3-4,6,8,14,17,19H,5,7,9-13,15-16H2,1-2H3
• InChIKey: MBOAHIYVTACPKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-3-[2-(2-methylphenyl)ethyl]piperidine
• IUPAC Traditional name: 1-{[3-(2-methoxyethyl)imidazol-4-yl]methyl}-3-[2-(2-methylphenyl)ethyl]piperidine
• Synonyms: 1-{[1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-3-[2-(2-methylphenyl)ethyl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.8802978
• LogD (pH = 7.4): 2.517093
• Log P: 3.6445758
• Molar Refractivity: 104.325 cm^3
• Polarizability: 40.10443 Å^3
• Polar Surface Area: 30.29 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.06
• LOG S: -3.29
• Polar Surface Area: 30.29 Å^2
• Rotatable Bonds: 8