1-{[3-({1-[4-(4-fluorophenyl)benzoyl]piperidin-4-yl}oxy)phenyl]methyl}-4-(pyridin-2-yl)piperazine

• ChemBase ID: 781003
• Molecular Formular: C34H35FN4O2
• Molecular Mass: 550.6657032
• Monoisotopic Mass: 550.2744046
• SMILES: C(=O)(N1CCC(Oc2cc(CN3CCN(c4ncccc4)CC3)ccc2)CC1)c1ccc(c2ccc(cc2)F)cc1
• Canonical SMILES: Fc1ccc(cc1)c1ccc(cc1)C(=O)N1CCC(CC1)Oc1cccc(c1)CN1CCN(CC1)c1ccccn1
• InChI: InChI=1S/C34H35FN4O2/c35-30-13-11-28(12-14-30)27-7-9-29(10-8-27)34(40)39-18-15-31(16-19-39)41-32-5-3-4-26(24-32)25-37-20-22-38(23-21-37)33-6-1-2-17-36-33/h1-14,17,24,31H,15-16,18-23,25H2
• InChIKey: XSEUOXLSYXWLDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[3-({1-[4-(4-fluorophenyl)benzoyl]piperidin-4-yl}oxy)phenyl]methyl}-4-(pyridin-2-yl)piperazine
• IUPAC Traditional name: 1-{[3-({1-[4-(4-fluorophenyl)benzoyl]piperidin-4-yl}oxy)phenyl]methyl}-4-(pyridin-2-yl)piperazine
• Synonyms: 1-[3-({1-[(4'-fluoro-4-biphenylyl)carbonyl]-4-piperidinyl}oxy)benzyl]-4-(2-pyridinyl)piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.694475
• LogD (pH = 7.4): 5.4566035
• Log P: 5.7697983
• Molar Refractivity: 161.5145 cm^3
• Polarizability: 62.35461 Å^3
• Polar Surface Area: 48.91 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 5.2
• LOG S: -7.81
• Polar Surface Area: 48.91 Å^2
• Rotatable Bonds: 7