4-{4-[(4-{1-azabicyclo[2.2.2]octan-3-yl}piperazin-1-yl)methyl]phenyl}-2-methylbutan-2-ol

• ChemBase ID: 455110
• Molecular Formular: C23H37N3O
• Molecular Mass: 371.55938
• Monoisotopic Mass: 371.29366282
• SMILES: N1(C2CN3CCC2CC3)CCN(Cc2ccc(CCC(O)(C)C)cc2)CC1
• Canonical SMILES: CC(CCc1ccc(cc1)CN1CCN(CC1)C1CN2CCC1CC2)(O)C
• InChI: InChI=1S/C23H37N3O/c1-23(2,27)10-7-19-3-5-20(6-4-19)17-25-13-15-26(16-14-25)22-18-24-11-8-21(22)9-12-24/h3-6,21-22,27H,7-18H2,1-2H3
• InChIKey: LLNLUQAYFXVRPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{4-[(4-{1-azabicyclo[2.2.2]octan-3-yl}piperazin-1-yl)methyl]phenyl}-2-methylbutan-2-ol
• IUPAC Traditional name: 4-{4-[(4-{1-azabicyclo[2.2.2]octan-3-yl}piperazin-1-yl)methyl]phenyl}-2-methylbutan-2-ol
• Synonyms: 4-(4-{[4-(1-azabicyclo[2.2.2]oct-3-yl)-1-piperazinyl]methyl}phenyl)-2-methyl-2-butanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.385124
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.8107033
• LogD (pH = 7.4): 0.19237958
• Log P: 2.800443
• Molar Refractivity: 113.85 cm^3
• Polarizability: 44.600548 Å^3
• Polar Surface Area: 29.95 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.4
• LOG S: -2.1
• Polar Surface Area: 29.95 Å^2
• Rotatable Bonds: 6