1-(4-phenylpiperazine-1-carbonyl)-6-{[4-(trifluoromethyl)phenyl]methyl}-6-azaspiro[2.5]octane

• ChemBase ID: 323586
• Molecular Formular: C26H30F3N3O
• Molecular Mass: 457.5311096
• Monoisotopic Mass: 457.23409726
• SMILES: C1(C2(C1)CCN(Cc1ccc(C(F)(F)F)cc1)CC2)C(=O)N1CCN(CC1)c1ccccc1
• Canonical SMILES: O=C(C1CC21CCN(CC2)Cc1ccc(cc1)C(F)(F)F)N1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C26H30F3N3O/c27-26(28,29)21-8-6-20(7-9-21)19-30-12-10-25(11-13-30)18-23(25)24(33)32-16-14-31(15-17-32)22-4-2-1-3-5-22/h1-9,23H,10-19H2
• InChIKey: FJUDRWSFTQPXOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-phenylpiperazine-1-carbonyl)-6-{[4-(trifluoromethyl)phenyl]methyl}-6-azaspiro[2.5]octane
• IUPAC Traditional name: 1-(4-phenylpiperazine-1-carbonyl)-6-{[4-(trifluoromethyl)phenyl]methyl}-6-azaspiro[2.5]octane
• Synonyms: 1-[(4-phenyl-1-piperazinyl)carbonyl]-6-[4-(trifluoromethyl)benzyl]-6-azaspiro[2.5]octane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.401717
• LogD (pH = 7.4): 3.1339085
• Log P: 4.3675914
• Molar Refractivity: 124.342 cm^3
• Polarizability: 46.49514 Å^3
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.17
• LOG S: -5.05
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 4