1-[3-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]-3-(2-methylphenyl)propan-1-one

• ChemBase ID: 322041
• Molecular Formular: C20H27N3O
• Molecular Mass: 325.44788
• Monoisotopic Mass: 325.2154125
• SMILES: c1(C2CN(C(=O)CCc3c(C)cccc3)CCC2)n(ccn1)CC
• Canonical SMILES: CCn1ccnc1C1CCCN(C1)C(=O)CCc1ccccc1C
• InChI: InChI=1S/C20H27N3O/c1-3-22-14-12-21-20(22)18-9-6-13-23(15-18)19(24)11-10-17-8-5-4-7-16(17)2/h4-5,7-8,12,14,18H,3,6,9-11,13,15H2,1-2H3
• InChIKey: GRZWUHHXXORBMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]-3-(2-methylphenyl)propan-1-one
• IUPAC Traditional name: 1-[3-(1-ethylimidazol-2-yl)piperidin-1-yl]-3-(2-methylphenyl)propan-1-one
• Synonyms: 3-(1-ethyl-1H-imidazol-2-yl)-1-[3-(2-methylphenyl)propanoyl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.551261
• LogD (pH = 7.4): 3.1910305
• Log P: 3.220082
• Molar Refractivity: 97.3064 cm^3
• Polarizability: 37.31839 Å^3
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.13
• LOG S: -4.25
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 5