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

• ChemBase ID: 787431
• Molecular Formular: C20H27N3O
• Molecular Mass: 325.44788
• Monoisotopic Mass: 325.2154125
• SMILES: N1(C(=O)CCCc2ccccc2)C(CCn2cncc2)CCCC1
• Canonical SMILES: O=C(N1CCCCC1CCn1cncc1)CCCc1ccccc1
• InChI: InChI=1S/C20H27N3O/c24-20(11-6-9-18-7-2-1-3-8-18)23-14-5-4-10-19(23)12-15-22-16-13-21-17-22/h1-3,7-8,13,16-17,19H,4-6,9-12,14-15H2
• InChIKey: XSVSEAWGRZRNFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.484733
• LogD (pH = 7.4): 2.948906
• Log P: 3.0175607
• Molar Refractivity: 96.8013 cm^3
• Polarizability: 37.47972 Å^3
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.18
• LOG S: -4.29
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 7