4-{1-[2-(2-chlorophenyl)ethyl]-1H-imidazol-2-yl}-1-methylpiperidine

• ChemBase ID: 444035
• Molecular Formular: C17H22ClN3
• Molecular Mass: 303.82968
• Monoisotopic Mass: 303.1502254
• SMILES: c1(n(ccn1)CCc1c(Cl)cccc1)C1CCN(CC1)C
• Canonical SMILES: CN1CCC(CC1)c1nccn1CCc1ccccc1Cl
• InChI: InChI=1S/C17H22ClN3/c1-20-10-6-15(7-11-20)17-19-9-13-21(17)12-8-14-4-2-3-5-16(14)18/h2-5,9,13,15H,6-8,10-12H2,1H3
• InChIKey: KFVNYVPGUBKVMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{1-[2-(2-chlorophenyl)ethyl]-1H-imidazol-2-yl}-1-methylpiperidine
• IUPAC Traditional name: 4-{1-[2-(2-chlorophenyl)ethyl]imidazol-2-yl}-1-methylpiperidine
• Synonyms: 4-{1-[2-(2-chlorophenyl)ethyl]-1H-imidazol-2-yl}-1-methylpiperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.28499213
• LogD (pH = 7.4): 1.9479072
• Log P: 3.3053215
• Molar Refractivity: 88.2489 cm^3
• Polarizability: 33.89169 Å^3
• Polar Surface Area: 21.06 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.25
• LOG S: -3.18
• Polar Surface Area: 21.06 Å^2
• Rotatable Bonds: 4