pyridin-2-yl({1-[2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl})methanol

• ChemBase ID: 586281
• Molecular Formular: C16H17F3N4O
• Molecular Mass: 338.3275896
• Monoisotopic Mass: 338.13544584
• SMILES: n1c(C(F)(F)F)nccc1N1CCC(C(c2ncccc2)O)CC1
• Canonical SMILES: OC(c1ccccn1)C1CCN(CC1)c1ccnc(n1)C(F)(F)F
• InChI: InChI=1S/C16H17F3N4O/c17-16(18,19)15-21-8-4-13(22-15)23-9-5-11(6-10-23)14(24)12-3-1-2-7-20-12/h1-4,7-8,11,14,24H,5-6,9-10H2
• InChIKey: AWBQNEVHAHDXQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pyridin-2-yl({1-[2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl})methanol
• IUPAC Traditional name: pyridin-2-yl({1-[2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl})methanol
• Synonyms: pyridin-2-yl{1-[2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.552013
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.994035
• LogD (pH = 7.4): 3.0430772
• Log P: 3.0437422
• Molar Refractivity: 83.3201 cm^3
• Polarizability: 30.45746 Å^3
• Polar Surface Area: 62.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.32
• LOG S: -1.94
• Polar Surface Area: 62.14 Å^2
• Rotatable Bonds: 4