2-{1-methyl-4-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]piperazin-2-yl}ethan-1-ol

• ChemBase ID: 449669
• Molecular Formular: C14H21F3N4O
• Molecular Mass: 318.3379496
• Monoisotopic Mass: 318.16674597
• SMILES: c1(N2CC(N(CC2)C)CCO)nc(ccn1)CCC(F)(F)F
• Canonical SMILES: OCCC1CN(CCN1C)c1nccc(n1)CCC(F)(F)F
• InChI: InChI=1S/C14H21F3N4O/c1-20-7-8-21(10-12(20)4-9-22)13-18-6-3-11(19-13)2-5-14(15,16)17/h3,6,12,22H,2,4-5,7-10H2,1H3
• InChIKey: UXLRGYWWKMXYOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-methyl-4-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]piperazin-2-yl}ethan-1-ol
• IUPAC Traditional name: 2-{1-methyl-4-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]piperazin-2-yl}ethanol
• Synonyms: 2-{1-methyl-4-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]piperazin-2-yl}ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.921756
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.34975755
• LogD (pH = 7.4): 1.2608306
• Log P: 1.5799459
• Molar Refractivity: 78.5776 cm^3
• Polarizability: 28.76731 Å^3
• Polar Surface Area: 52.49 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: 1.48
• LOG S: -1.78
• Polar Surface Area: 52.49 Å^2
• Rotatable Bonds: 5