2-[1-(cyclohexylmethyl)-4-[4-(trifluoromethyl)pyridin-2-yl]piperazin-2-yl]ethan-1-ol

• ChemBase ID: 753049
• Molecular Formular: C19H28F3N3O
• Molecular Mass: 371.4403296
• Monoisotopic Mass: 371.21844719
• SMILES: N1(c2cc(C(F)(F)F)ccn2)CC(N(CC2CCCCC2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1CC1CCCCC1)c1nccc(c1)C(F)(F)F
• InChI: InChI=1S/C19H28F3N3O/c20-19(21,22)16-6-8-23-18(12-16)25-10-9-24(17(14-25)7-11-26)13-15-4-2-1-3-5-15/h6,8,12,15,17,26H,1-5,7,9-11,13-14H2
• InChIKey: UPYXNVHJKWKWRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(cyclohexylmethyl)-4-[4-(trifluoromethyl)pyridin-2-yl]piperazin-2-yl]ethan-1-ol
• IUPAC Traditional name: 2-[1-(cyclohexylmethyl)-4-[4-(trifluoromethyl)pyridin-2-yl]piperazin-2-yl]ethanol
• Synonyms: 2-{1-(cyclohexylmethyl)-4-[4-(trifluoromethyl)-2-pyridinyl]-2-piperazinyl}ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.92174
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.54230237
• LogD (pH = 7.4): 2.2929912
• Log P: 3.726951
• Molar Refractivity: 97.2399 cm^3
• Polarizability: 36.222054 Å^3
• Polar Surface Area: 39.6 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: 4.22
• LOG S: -4.5
• Polar Surface Area: 39.6 Å^2
• Rotatable Bonds: 6