{3-[(4-fluorophenyl)methyl]-1-[1-(2-phenylethyl)piperidin-4-yl]piperidin-3-yl}methanol

• ChemBase ID: 691307
• Molecular Formular: C26H35FN2O
• Molecular Mass: 410.5673032
• Monoisotopic Mass: 410.27334197
• SMILES: N1(CC(Cc2ccc(F)cc2)(CO)CCC1)C1CCN(CC1)CCc1ccccc1
• Canonical SMILES: OCC1(CCCN(C1)C1CCN(CC1)CCc1ccccc1)Cc1ccc(cc1)F
• InChI: InChI=1S/C26H35FN2O/c27-24-9-7-23(8-10-24)19-26(21-30)14-4-15-29(20-26)25-12-17-28(18-13-25)16-11-22-5-2-1-3-6-22/h1-3,5-10,25,30H,4,11-21H2
• InChIKey: CESVNUOWKPJCMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {3-[(4-fluorophenyl)methyl]-1-[1-(2-phenylethyl)piperidin-4-yl]piperidin-3-yl}methanol
• IUPAC Traditional name: {3-[(4-fluorophenyl)methyl]-1-[1-(2-phenylethyl)piperidin-4-yl]piperidin-3-yl}methanol
• Synonyms: [3-(4-fluorobenzyl)-1'-(2-phenylethyl)-1,4'-bipiperidin-3-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.060442
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0741516
• LogD (pH = 7.4): 1.4834015
• Log P: 4.263753
• Molar Refractivity: 122.5056 cm^3
• Polarizability: 47.42725 Å^3
• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.72
• LOG S: -3.93
• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 7