2-[1-(cyclohexylmethyl)-4-[1-(4-fluorophenyl)piperidin-4-yl]piperazin-2-yl]ethan-1-ol

• ChemBase ID: 412223
• Molecular Formular: C24H38FN3O
• Molecular Mass: 403.5764232
• Monoisotopic Mass: 403.29989107
• SMILES: N1(CC(N(CC2CCCCC2)CC1)CCO)C1CCN(c2ccc(cc2)F)CC1
• Canonical SMILES: OCCC1CN(CCN1CC1CCCCC1)C1CCN(CC1)c1ccc(cc1)F
• InChI: InChI=1S/C24H38FN3O/c25-21-6-8-22(9-7-21)26-13-10-23(11-14-26)28-16-15-27(24(19-28)12-17-29)18-20-4-2-1-3-5-20/h6-9,20,23-24,29H,1-5,10-19H2
• InChIKey: LTMZNPJOHOZUQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(cyclohexylmethyl)-4-[1-(4-fluorophenyl)piperidin-4-yl]piperazin-2-yl]ethan-1-ol
• IUPAC Traditional name: 2-[1-(cyclohexylmethyl)-4-[1-(4-fluorophenyl)piperidin-4-yl]piperazin-2-yl]ethanol
• Synonyms: 2-{1-(cyclohexylmethyl)-4-[1-(4-fluorophenyl)-4-piperidinyl]-2-piperazinyl}ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.921761
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.23590834
• LogD (pH = 7.4): 1.561002
• Log P: 3.6418254
• Molar Refractivity: 118.7771 cm^3
• Polarizability: 45.75266 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: 3
• H Donor: 1
• Log P: 3.78
• LOG S: -3.88
• Polar Surface Area: 29.95 Å^2
• Rotatable Bonds: 6