(3R,4R)-4-cyclobutyl-3-methyl-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-ol

• ChemBase ID: 818919
• Molecular Formular: C15H20F3N3O
• Molecular Mass: 315.3340096
• Monoisotopic Mass: 315.15584694
• SMILES: c1(N2C[C@H]([C@@](CC2)(C2CCC2)O)C)nc(C(F)(F)F)ccn1
• Canonical SMILES: C[C@@H]1CN(CC[C@@]1(O)C1CCC1)c1nccc(n1)C(F)(F)F
• InChI: InChI=1S/C15H20F3N3O/c1-10-9-21(8-6-14(10,22)11-3-2-4-11)13-19-7-5-12(20-13)15(16,17)18/h5,7,10-11,22H,2-4,6,8-9H2,1H3/t10-,14+/m1/s1
• InChIKey: FSBQQBZJNARQSL-YGRLFVJLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-4-cyclobutyl-3-methyl-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-ol
• IUPAC Traditional name: (3R,4R)-4-cyclobutyl-3-methyl-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-ol
• Synonyms: (3R*,4R*)-4-cyclobutyl-3-methyl-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.279454
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.046062
• LogD (pH = 7.4): 3.0465555
• Log P: 3.046562
• Molar Refractivity: 77.2719 cm^3
• Polarizability: 28.417816 Å^3
• Polar Surface Area: 49.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.56
• LOG S: -4.54
• Polar Surface Area: 49.25 Å^2
• Rotatable Bonds: 3