2-(2-ethyl-1H-imidazol-1-yl)-1-(3-methyl-3-phenylpiperidin-1-yl)ethan-1-one

• ChemBase ID: 754129
• Molecular Formular: C19H25N3O
• Molecular Mass: 311.4213
• Monoisotopic Mass: 311.19976244
• SMILES: n1(c(ncc1)CC)CC(=O)N1CC(c2ccccc2)(CCC1)C
• Canonical SMILES: CCc1nccn1CC(=O)N1CCCC(C1)(C)c1ccccc1
• InChI: InChI=1S/C19H25N3O/c1-3-17-20-11-13-21(17)14-18(23)22-12-7-10-19(2,15-22)16-8-5-4-6-9-16/h4-6,8-9,11,13H,3,7,10,12,14-15H2,1-2H3
• InChIKey: LKGYAQUVDPGSHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-ethyl-1H-imidazol-1-yl)-1-(3-methyl-3-phenylpiperidin-1-yl)ethan-1-one
• IUPAC Traditional name: 2-(2-ethylimidazol-1-yl)-1-(3-methyl-3-phenylpiperidin-1-yl)ethanone
• Synonyms: 1-[(2-ethyl-1H-imidazol-1-yl)acetyl]-3-methyl-3-phenylpiperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7651428
• LogD (pH = 7.4): 2.5723302
• Log P: 2.747589
• Molar Refractivity: 91.784 cm^3
• Polarizability: 35.554974 Å^3
• Polar Surface Area: 38.13 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: 3.15
• LOG S: -5.22
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 4