1-{4-phenyl-1-[2-(pyridin-2-yl)ethyl]piperidin-4-yl}ethan-1-one

• ChemBase ID: 340974
• Molecular Formular: C20H24N2O
• Molecular Mass: 308.41736
• Monoisotopic Mass: 308.1888634
• SMILES: C1(CCN(CC1)CCc1ncccc1)(C(=O)C)c1ccccc1
• Canonical SMILES: CC(=O)C1(CCN(CC1)CCc1ccccn1)c1ccccc1
• InChI: InChI=1S/C20H24N2O/c1-17(23)20(18-7-3-2-4-8-18)11-15-22(16-12-20)14-10-19-9-5-6-13-21-19/h2-9,13H,10-12,14-16H2,1H3
• InChIKey: LEWBVHKVDIBMNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-phenyl-1-[2-(pyridin-2-yl)ethyl]piperidin-4-yl}ethan-1-one
• IUPAC Traditional name: 1-{4-phenyl-1-[2-(pyridin-2-yl)ethyl]piperidin-4-yl}ethanone
• Synonyms: 1-{4-phenyl-1-[2-(2-pyridinyl)ethyl]-4-piperidinyl}ethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.548378
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.30559
• LogD (pH = 7.4): 2.075274
• Log P: 3.1080093
• Molar Refractivity: 93.15 cm^3
• Polarizability: 36.419117 Å^3
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.24
• LOG S: -1.05
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 5