6-[4-(2-fluorophenyl)benzoyl]-1-(4-phenylpiperazine-1-carbonyl)-6-azaspiro[2.5]octane

• ChemBase ID: 415429
• Molecular Formular: C31H32FN3O2
• Molecular Mass: 497.6030832
• Monoisotopic Mass: 497.2478555
• SMILES: C1(C2(C1)CCN(C(=O)c1ccc(c3c(F)cccc3)cc1)CC2)C(=O)N1CCN(CC1)c1ccccc1
• Canonical SMILES: O=C(c1ccc(cc1)c1ccccc1F)N1CCC2(CC1)CC2C(=O)N1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C31H32FN3O2/c32-28-9-5-4-8-26(28)23-10-12-24(13-11-23)29(36)34-16-14-31(15-17-34)22-27(31)30(37)35-20-18-33(19-21-35)25-6-2-1-3-7-25/h1-13,27H,14-22H2
• InChIKey: OKHSQIFASKCEIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[4-(2-fluorophenyl)benzoyl]-1-(4-phenylpiperazine-1-carbonyl)-6-azaspiro[2.5]octane
• IUPAC Traditional name: 6-[4-(2-fluorophenyl)benzoyl]-1-(4-phenylpiperazine-1-carbonyl)-6-azaspiro[2.5]octane
• Synonyms: 6-[(2'-fluoro-4-biphenylyl)carbonyl]-1-[(4-phenyl-1-piperazinyl)carbonyl]-6-azaspiro[2.5]octane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.632618
• LogD (pH = 7.4): 4.6362195
• Log P: 4.6362658
• Molar Refractivity: 144.05 cm^3
• Polarizability: 55.61826 Å^3
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.96
• LOG S: -7.07
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 4