1-(2-amino-9H-purin-6-yl)-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol

• ChemBase ID: 749917
• Molecular Formular: C17H17F3N6O
• Molecular Mass: 378.3516896
• Monoisotopic Mass: 378.14159385
• SMILES: c1(c2c(nc(n1)N)[nH]cn2)N1CCC(c2cc(C(F)(F)F)ccc2)(CC1)O
• Canonical SMILES: Nc1nc(N2CCC(CC2)(O)c2cccc(c2)C(F)(F)F)c2c(n1)[nH]cn2
• InChI: InChI=1S/C17H17F3N6O/c18-17(19,20)11-3-1-2-10(8-11)16(27)4-6-26(7-5-16)14-12-13(23-9-22-12)24-15(21)25-14/h1-3,8-9,27H,4-7H2,(H3,21,22,23,24,25)
• InChIKey: NDUVVXUSKRRWOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-amino-9H-purin-6-yl)-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol
• IUPAC Traditional name: 1-(2-amino-9H-purin-6-yl)-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol
• Synonyms: 1-(2-amino-9H-purin-6-yl)-4-[3-(trifluoromethyl)phenyl]-4-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.705782
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 2.0996373
• LogD (pH = 7.4): 2.0980315
• Log P: 2.099967
• Molar Refractivity: 95.1741 cm^3
• Polarizability: 34.29793 Å^3
• Polar Surface Area: 103.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.69
• LOG S: -4.26
• Polar Surface Area: 103.95 Å^2
• Rotatable Bonds: 3