1-(2-fluorophenyl)-4-[(4-{[1-(pyridine-4-carbonyl)piperidin-4-yl]oxy}phenyl)methyl]piperazine

• ChemBase ID: 862481
• Molecular Formular: C28H31FN4O2
• Molecular Mass: 474.5697432
• Monoisotopic Mass: 474.24310447
• SMILES: C(=O)(N1CCC(CC1)Oc1ccc(CN2CCN(c3c(F)cccc3)CC2)cc1)c1ccncc1
• Canonical SMILES: O=C(c1ccncc1)N1CCC(CC1)Oc1ccc(cc1)CN1CCN(CC1)c1ccccc1F
• InChI: InChI=1S/C28H31FN4O2/c29-26-3-1-2-4-27(26)32-19-17-31(18-20-32)21-22-5-7-24(8-6-22)35-25-11-15-33(16-12-25)28(34)23-9-13-30-14-10-23/h1-10,13-14,25H,11-12,15-21H2
• InChIKey: OXOMBIDNOMRISJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-fluorophenyl)-4-[(4-{[1-(pyridine-4-carbonyl)piperidin-4-yl]oxy}phenyl)methyl]piperazine
• IUPAC Traditional name: 1-(2-fluorophenyl)-4-[(4-{[1-(pyridine-4-carbonyl)piperidin-4-yl]oxy}phenyl)methyl]piperazine
• Synonyms: 1-(2-fluorophenyl)-4-{4-[(1-isonicotinoyl-4-piperidinyl)oxy]benzyl}piperazine

CALCULATED PROPERTIES

JChem

• LogD (pH = 5.5): 1.8324306
• LogD (pH = 7.4): 3.3192894
• Log P: 3.5281155
• Molar Refractivity: 136.0648 cm^3
• Polarizability: 51.401924 Å^3
• Polar Surface Area: 48.91 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0

供应商提供(Chembridge)

• Log P: 2.47
• LOG S: -5.63
• Polar Surface Area: 48.91 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 0