2-(4-fluorophenyl)-1-(3-{4-[(4-phenylpiperidin-1-yl)methyl]phenoxymethyl}piperidin-1-yl)ethan-1-one

• ChemBase ID: 830930
• Molecular Formular: C32H37FN2O2
• Molecular Mass: 500.6467832
• Monoisotopic Mass: 500.28390665
• SMILES: N1(C(=O)Cc2ccc(F)cc2)CC(COc2ccc(CN3CCC(CC3)c3ccccc3)cc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)CC(=O)N1CCCC(C1)COc1ccc(cc1)CN1CCC(CC1)c1ccccc1
• InChI: InChI=1S/C32H37FN2O2/c33-30-12-8-25(9-13-30)21-32(36)35-18-4-5-27(23-35)24-37-31-14-10-26(11-15-31)22-34-19-16-29(17-20-34)28-6-2-1-3-7-28/h1-3,6-15,27,29H,4-5,16-24H2
• InChIKey: GMPNYXMBQXJTTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-fluorophenyl)-1-(3-{4-[(4-phenylpiperidin-1-yl)methyl]phenoxymethyl}piperidin-1-yl)ethan-1-one
• IUPAC Traditional name: 2-(4-fluorophenyl)-1-(3-{4-[(4-phenylpiperidin-1-yl)methyl]phenoxymethyl}piperidin-1-yl)ethanone
• Synonyms: 1-[(4-fluorophenyl)acetyl]-3-({4-[(4-phenyl-1-piperidinyl)methyl]phenoxy}methyl)piperidine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 5.68
• LOG S: -7.18
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 8
• H Acceptors: 3
• H Donor: 0

JChem

• Molar Refractivity: 147.2293 cm^3
• Polarizability: 56.828472 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.5639203
• LogD (pH = 7.4): 4.1608114
• Log P: 5.76106