3-(4-phenylbenzoyl)piperidine

• ChemBase ID: 701948
• Molecular Formular: C18H19NO
• Molecular Mass: 265.34956
• Monoisotopic Mass: 265.14666423
• SMILES: C(=O)(c1ccc(cc1)c1ccccc1)C1CNCCC1
• Canonical SMILES: O=C(c1ccc(cc1)c1ccccc1)C1CCCNC1
• InChI: InChI=1S/C18H19NO/c20-18(17-7-4-12-19-13-17)16-10-8-15(9-11-16)14-5-2-1-3-6-14/h1-3,5-6,8-11,17,19H,4,7,12-13H2
• InChIKey: DDOUSLZEXAVQAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-phenylbenzoyl)piperidine
• IUPAC Traditional name: 3-(4-phenylbenzoyl)piperidine
• Synonyms: biphenyl-4-yl(piperidin-3-yl)methanone

CALCULATED PROPERTIES

JChem

• Polarizability: 33.291718 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 16.535517
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.27466372
• LogD (pH = 7.4): 1.4189082
• Log P: 3.437604
• Molar Refractivity: 81.8746 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 3
• H Acceptors: 2
• H Donor: 1
• Log P: 3.7
• LOG S: -3.29