(3R,4R)-1-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}-4-(morpholin-4-yl)piperidin-3-ol

• ChemBase ID: 547815
• Molecular Formular: C15H24N4O2S
• Molecular Mass: 324.44166
• Monoisotopic Mass: 324.16199703
• SMILES: [C@@H]1([C@@H](CN(Cc2cnc(nc2)SC)CC1)O)N1CCOCC1
• Canonical SMILES: CSc1ncc(cn1)CN1CC[C@H]([C@@H](C1)O)N1CCOCC1
• InChI: InChI=1S/C15H24N4O2S/c1-22-15-16-8-12(9-17-15)10-18-3-2-13(14(20)11-18)19-4-6-21-7-5-19/h8-9,13-14,20H,2-7,10-11H2,1H3/t13-,14-/m1/s1
• InChIKey: ZFARTHXYYQVBLJ-ZIAGYGMSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-1-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}-4-(morpholin-4-yl)piperidin-3-ol
• IUPAC Traditional name: (3R,4R)-1-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}-4-(morpholin-4-yl)piperidin-3-ol
• Synonyms: (3R*,4R*)-1-{[2-(methylthio)-5-pyrimidinyl]methyl}-4-(4-morpholinyl)-3-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.223103
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.9378699
• LogD (pH = 7.4): -0.084464006
• Log P: 0.41614637
• Molar Refractivity: 89.5926 cm^3
• Polarizability: 34.784805 Å^3
• Polar Surface Area: 61.72 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.3
• LOG S: -0.28
• Polar Surface Area: 61.72 Å^2
• Rotatable Bonds: 3