(3R,4R)-4-(morpholin-4-yl)-1-(9H-purin-6-yl)piperidin-3-ol

• ChemBase ID: 744573
• Molecular Formular: C14H20N6O2
• Molecular Mass: 304.3476
• Monoisotopic Mass: 304.16477391
• SMILES: c12c(N3C[C@H]([C@H](N4CCOCC4)CC3)O)ncnc1[nH]cn2
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1N1CCOCC1)c1ncnc2c1nc[nH]2
• InChI: InChI=1S/C14H20N6O2/c21-11-7-20(2-1-10(11)19-3-5-22-6-4-19)14-12-13(16-8-15-12)17-9-18-14/h8-11,21H,1-7H2,(H,15,16,17,18)/t10-,11-/m1/s1
• InChIKey: ZUEFOMLMSPQVNX-GHMZBOCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-4-(morpholin-4-yl)-1-(9H-purin-6-yl)piperidin-3-ol
• IUPAC Traditional name: (3R,4R)-4-(morpholin-4-yl)-1-(9H-purin-6-yl)piperidin-3-ol
• Synonyms: (3R*,4R*)-4-(4-morpholinyl)-1-(9H-purin-6-yl)-3-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.038004
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -2.163451
• LogD (pH = 7.4): -0.7988302
• Log P: -0.47603193
• Molar Refractivity: 81.9502 cm^3
• Polarizability: 31.328445 Å^3
• Polar Surface Area: 90.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.34
• LOG S: -1.43
• Polar Surface Area: 90.4 Å^2
• Rotatable Bonds: 2