2-cyclohexyl-1-[1-(4-phenylpiperazine-1-carbonyl)-6-azaspiro[2.5]octan-6-yl]ethan-1-one

• ChemBase ID: 338110
• Molecular Formular: C26H37N3O2
• Molecular Mass: 423.59088
• Monoisotopic Mass: 423.28857744
• SMILES: C1(C2(C1)CCN(C(=O)CC1CCCCC1)CC2)C(=O)N1CCN(CC1)c1ccccc1
• Canonical SMILES: O=C(C1CC21CCN(CC2)C(=O)CC1CCCCC1)N1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C26H37N3O2/c30-24(19-21-7-3-1-4-8-21)28-13-11-26(12-14-28)20-23(26)25(31)29-17-15-27(16-18-29)22-9-5-2-6-10-22/h2,5-6,9-10,21,23H,1,3-4,7-8,11-20H2
• InChIKey: BAPRAEWFMHPAMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclohexyl-1-[1-(4-phenylpiperazine-1-carbonyl)-6-azaspiro[2.5]octan-6-yl]ethan-1-one
• IUPAC Traditional name: 2-cyclohexyl-1-[1-(4-phenylpiperazine-1-carbonyl)-6-azaspiro[2.5]octan-6-yl]ethanone
• Synonyms: 6-(cyclohexylacetyl)-1-[(4-phenyl-1-piperazinyl)carbonyl]-6-azaspiro[2.5]octane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.2906194
• LogD (pH = 7.4): 3.2942216
• Log P: 3.2942677
• Molar Refractivity: 123.8042 cm^3
• Polarizability: 47.802254 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: 1.74
• LOG S: -5.07
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 4