(3R,4R)-4-(morpholin-4-yl)-1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperidin-3-ol

• ChemBase ID: 583679
• Molecular Formular: C22H28N4O2
• Molecular Mass: 380.48332
• Monoisotopic Mass: 380.22122616
• SMILES: c1(nc(nc2c1CCC2)c1ccccc1)N1C[C@H]([C@H](N2CCOCC2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1N1CCOCC1)c1nc(nc2c1CCC2)c1ccccc1
• InChI: InChI=1S/C22H28N4O2/c27-20-15-26(10-9-19(20)25-11-13-28-14-12-25)22-17-7-4-8-18(17)23-21(24-22)16-5-2-1-3-6-16/h1-3,5-6,19-20,27H,4,7-15H2/t19-,20-/m1/s1
• InChIKey: QHLUSPNXITVNIT-WOJBJXKFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-4-(morpholin-4-yl)-1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperidin-3-ol
• IUPAC Traditional name: (3R,4R)-4-(morpholin-4-yl)-1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperidin-3-ol
• Synonyms: (3R*,4R*)-4-(4-morpholinyl)-1-(2-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-3-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.207068
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.2739841
• LogD (pH = 7.4): 2.983622
• Log P: 3.1431935
• Molar Refractivity: 120.9556 cm^3
• Polarizability: 42.54143 Å^3
• Polar Surface Area: 61.72 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.77
• LOG S: -2.48
• Polar Surface Area: 61.72 Å^2
• Rotatable Bonds: 3