(3S,4S)-4-(naphthalen-2-yl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-3-ol

• ChemBase ID: 512520
• Molecular Formular: C20H18F3N3O
• Molecular Mass: 373.3716296
• Monoisotopic Mass: 373.14019687
• SMILES: c1(N2C[C@H]([C@H](c3cc4c(cc3)cccc4)CC2)O)nc(C(F)(F)F)ccn1
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)cccc2)c1nccc(n1)C(F)(F)F
• InChI: InChI=1S/C20H18F3N3O/c21-20(22,23)18-7-9-24-19(25-18)26-10-8-16(17(27)12-26)15-6-5-13-3-1-2-4-14(13)11-15/h1-7,9,11,16-17,27H,8,10,12H2/t16-,17+/m0/s1
• InChIKey: SJGCGEXHNPYYMV-DLBZAZTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-4-(naphthalen-2-yl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-3-ol
• IUPAC Traditional name: (3S,4S)-4-(naphthalen-2-yl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-3-ol
• Synonyms: (3S*,4S*)-4-(2-naphthyl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.445401
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.3635044
• LogD (pH = 7.4): 4.363974
• Log P: 4.3639803
• Molar Refractivity: 97.2189 cm^3
• Polarizability: 36.74785 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: 4.44
• LOG S: -5.71
• Polar Surface Area: 49.25 Å^2
• Rotatable Bonds: 2