(3R,4R)-4-(4-hydroxypiperidin-1-yl)-1-[6-(propan-2-yl)-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-3-ol

• ChemBase ID: 674151
• Molecular Formular: C18H27F3N4O2
• Molecular Mass: 388.4277896
• Monoisotopic Mass: 388.20861078
• SMILES: n1c(nc(cc1N1C[C@H]([C@H](N2CCC(CC2)O)CC1)O)C(C)C)C(F)(F)F
• Canonical SMILES: OC1CCN(CC1)[C@@H]1CCN(C[C@H]1O)c1cc(nc(n1)C(F)(F)F)C(C)C
• InChI: InChI=1S/C18H27F3N4O2/c1-11(2)13-9-16(23-17(22-13)18(19,20)21)25-8-5-14(15(27)10-25)24-6-3-12(26)4-7-24/h9,11-12,14-15,26-27H,3-8,10H2,1-2H3/t14-,15-/m1/s1
• InChIKey: DYDZXABJDLBVTF-HUUCEWRRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-4-(4-hydroxypiperidin-1-yl)-1-[6-(propan-2-yl)-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-3-ol
• IUPAC Traditional name: (3R,4R)-4-(4-hydroxypiperidin-1-yl)-1-[6-isopropyl-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-3-ol
• Synonyms: (3'R*,4'R*)-1'-[6-isopropyl-2-(trifluoromethyl)-4-pyrimidinyl]-1,4'-bipiperidine-3',4-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.163339
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.51885796
• LogD (pH = 7.4): 1.2391925
• Log P: 2.5057943
• Molar Refractivity: 97.1644 cm^3
• Polarizability: 36.008476 Å^3
• Polar Surface Area: 72.72 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.2
• LOG S: -1.2
• Polar Surface Area: 72.72 Å^2
• Rotatable Bonds: 4