ethyl 2-{1-[(1-cyclohexyl-1H-imidazol-5-yl)methyl]piperidin-2-yl}acetate

• ChemBase ID: 863305
• Molecular Formular: C19H31N3O2
• Molecular Mass: 333.46834
• Monoisotopic Mass: 333.24162725
• SMILES: c1(n(cnc1)C1CCCCC1)CN1C(CC(=O)OCC)CCCC1
• Canonical SMILES: CCOC(=O)CC1CCCCN1Cc1cncn1C1CCCCC1
• InChI: InChI=1S/C19H31N3O2/c1-2-24-19(23)12-17-10-6-7-11-21(17)14-18-13-20-15-22(18)16-8-4-3-5-9-16/h13,15-17H,2-12,14H2,1H3
• InChIKey: OTKAOINAZXBSSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-{1-[(1-cyclohexyl-1H-imidazol-5-yl)methyl]piperidin-2-yl}acetate
• IUPAC Traditional name: ethyl 2-{1-[(3-cyclohexylimidazol-4-yl)methyl]piperidin-2-yl}acetate
• Synonyms: ethyl {1-[(1-cyclohexyl-1H-imidazol-5-yl)methyl]-2-piperidinyl}acetate

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.6494209
• LogD (pH = 7.4): 2.249168
• Log P: 2.8669515
• Molar Refractivity: 95.4578 cm^3
• Polarizability: 37.356556 Å^3
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.83
• LOG S: -3.04
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 7