1-(3-{[ethyl({1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl}methyl)amino]methyl}phenyl)ethan-1-one

• ChemBase ID: 708537
• Molecular Formular: C25H33FN2O
• Molecular Mass: 396.5407232
• Monoisotopic Mass: 396.25769191
• SMILES: N1(CC(CN(Cc2cc(C(=O)C)ccc2)CC)CCC1)CCc1cc(F)ccc1
• Canonical SMILES: CCN(Cc1cccc(c1)C(=O)C)CC1CCCN(C1)CCc1cccc(c1)F
• InChI: InChI=1S/C25H33FN2O/c1-3-27(17-22-8-4-10-24(15-22)20(2)29)18-23-9-6-13-28(19-23)14-12-21-7-5-11-25(26)16-21/h4-5,7-8,10-11,15-16,23H,3,6,9,12-14,17-19H2,1-2H3
• InChIKey: BWWLSGSZQIRPAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-{[ethyl({1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl}methyl)amino]methyl}phenyl)ethan-1-one
• IUPAC Traditional name: 1-(3-{[ethyl({1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl}methyl)amino]methyl}phenyl)ethanone
• Synonyms: 1-(3-{[ethyl({1-[2-(3-fluorophenyl)ethyl]-3-piperidinyl}methyl)amino]methyl}phenyl)ethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.06052
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.16032535
• LogD (pH = 7.4): 2.7481942
• Log P: 4.513898
• Molar Refractivity: 119.5064 cm^3
• Polarizability: 45.82064 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.69
• LOG S: -3.6
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 8