(3R,4R)-4-amino-1-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]piperidin-3-ol

• ChemBase ID: 602039
• Molecular Formular: C14H19F3N4O
• Molecular Mass: 316.3220696
• Monoisotopic Mass: 316.15109591
• SMILES: c1(nc(C(F)(F)F)c2c(n1)CCCC2)N1C[C@H]([C@@H](CC1)N)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1N)c1nc2CCCCc2c(n1)C(F)(F)F
• InChI: InChI=1S/C14H19F3N4O/c15-14(16,17)12-8-3-1-2-4-10(8)19-13(20-12)21-6-5-9(18)11(22)7-21/h9,11,22H,1-7,18H2/t9-,11-/m1/s1
• InChIKey: DRPZZCCCXCGKDN-MWLCHTKSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-4-amino-1-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]piperidin-3-ol
• IUPAC Traditional name: (3R,4R)-4-amino-1-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]piperidin-3-ol
• Synonyms: (3R*,4R*)-4-amino-1-[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.21964
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.0375955
• LogD (pH = 7.4): -0.06783012
• Log P: 1.9473175
• Molar Refractivity: 76.2359 cm^3
• Polarizability: 27.991377 Å^3
• Polar Surface Area: 75.27 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.25
• LOG S: -2.42
• Polar Surface Area: 75.27 Å^2
• Rotatable Bonds: 2