1-{1-[(2,4-difluorophenyl)methyl]-4-phenylpiperidin-4-yl}ethan-1-one

• ChemBase ID: 592679
• Molecular Formular: C20H21F2NO
• Molecular Mass: 329.3836464
• Monoisotopic Mass: 329.15912074
• SMILES: C1(CCN(Cc2c(cc(cc2)F)F)CC1)(C(=O)C)c1ccccc1
• Canonical SMILES: Fc1ccc(c(c1)F)CN1CCC(CC1)(C(=O)C)c1ccccc1
• InChI: InChI=1S/C20H21F2NO/c1-15(24)20(17-5-3-2-4-6-17)9-11-23(12-10-20)14-16-7-8-18(21)13-19(16)22/h2-8,13H,9-12,14H2,1H3
• InChIKey: XWARWFPWNBUXHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-[(2,4-difluorophenyl)methyl]-4-phenylpiperidin-4-yl}ethan-1-one
• IUPAC Traditional name: 1-{1-[(2,4-difluorophenyl)methyl]-4-phenylpiperidin-4-yl}ethanone
• Synonyms: 1-[1-(2,4-difluorobenzyl)-4-phenyl-4-piperidinyl]ethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.617706
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.630874
• LogD (pH = 7.4): 4.0958295
• Log P: 4.292601
• Molar Refractivity: 91.5625 cm^3
• Polarizability: 34.825394 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.36
• LOG S: -3.46
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 4