2-{1-cyclopentyl-4-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]piperazin-2-yl}ethan-1-ol

• ChemBase ID: 330374
• Molecular Formular: C18H27F3N4O
• Molecular Mass: 372.4283896
• Monoisotopic Mass: 372.21369616
• SMILES: c1(nc(nc(c1C)C)C(F)(F)F)N1CC(N(CC1)C1CCCC1)CCO
• Canonical SMILES: OCCC1CN(CCN1C1CCCC1)c1nc(nc(c1C)C)C(F)(F)F
• InChI: InChI=1S/C18H27F3N4O/c1-12-13(2)22-17(18(19,20)21)23-16(12)24-8-9-25(14-5-3-4-6-14)15(11-24)7-10-26/h14-15,26H,3-11H2,1-2H3
• InChIKey: DZKGAMNOPDMDFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-cyclopentyl-4-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]piperazin-2-yl}ethan-1-ol
• IUPAC Traditional name: 2-{1-cyclopentyl-4-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]piperazin-2-yl}ethanol
• Synonyms: 2-{1-cyclopentyl-4-[5,6-dimethyl-2-(trifluoromethyl)-4-pyrimidinyl]-2-piperazinyl}ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.921724
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.8858667
• LogD (pH = 7.4): 2.6750102
• Log P: 3.6941707
• Molar Refractivity: 96.0229 cm^3
• Polarizability: 35.25014 Å^3
• Polar Surface Area: 52.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.14
• LOG S: -2.73
• Polar Surface Area: 52.49 Å^2
• Rotatable Bonds: 5