1-[3-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]-4-phenylbutan-1-one

• ChemBase ID: 851371
• Molecular Formular: C20H27N3O
• Molecular Mass: 325.44788
• Monoisotopic Mass: 325.2154125
• SMILES: c1(C2CN(C(=O)CCCc3ccccc3)CCC2)n(ccn1)CC
• Canonical SMILES: CCn1ccnc1C1CCCN(C1)C(=O)CCCc1ccccc1
• InChI: InChI=1S/C20H27N3O/c1-2-22-15-13-21-20(22)18-11-7-14-23(16-18)19(24)12-6-10-17-8-4-3-5-9-17/h3-5,8-9,13,15,18H,2,6-7,10-12,14,16H2,1H3
• InChIKey: YLOLSCZPZPQDNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]-4-phenylbutan-1-one
• IUPAC Traditional name: 1-[3-(1-ethylimidazol-2-yl)piperidin-1-yl]-4-phenylbutan-1-one
• Synonyms: 3-(1-ethyl-1H-imidazol-2-yl)-1-(4-phenylbutanoyl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4824083
• LogD (pH = 7.4): 3.1221776
• Log P: 3.1512294
• Molar Refractivity: 96.8662 cm^3
• Polarizability: 37.396774 Å^3
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.07
• LOG S: -4.19
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 6