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

• ChemBase ID: 444158
• Molecular Formular: C24H38FN3O
• Molecular Mass: 403.5764232
• Monoisotopic Mass: 403.29989107
• SMILES: N1(CC(N(CC2CCCCC2)CC1)CCO)C1CCN(c2c(F)cccc2)CC1
• Canonical SMILES: OCCC1CN(CCN1CC1CCCCC1)C1CCN(CC1)c1ccccc1F
• InChI: InChI=1S/C24H38FN3O/c25-23-8-4-5-9-24(23)26-13-10-21(11-14-26)28-16-15-27(22(19-28)12-17-29)18-20-6-2-1-3-7-20/h4-5,8-9,20-22,29H,1-3,6-7,10-19H2
• InChIKey: BKWHKVZWAQBGPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.921761
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.26001126
• LogD (pH = 7.4): 1.5779767
• Log P: 3.6418254
• Molar Refractivity: 118.7771 cm^3
• Polarizability: 45.75397 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: -4.08
• Polar Surface Area: 29.95 Å^2
• Rotatable Bonds: 6