1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)propan-1-one

• ChemBase ID: 766315
• Molecular Formular: C20H31N3O4
• Molecular Mass: 377.47784
• Monoisotopic Mass: 377.23145649
• SMILES: N1(C(=O)CCc2c(nc(nc2C)O)C)C[C@H]([C@@](CC1)(C1CCOCC1)O)C
• Canonical SMILES: O=C(N1CC[C@@]([C@@H](C1)C)(O)C1CCOCC1)CCc1c(C)nc(nc1C)O
• InChI: InChI=1S/C20H31N3O4/c1-13-12-23(9-8-20(13,26)16-6-10-27-11-7-16)18(24)5-4-17-14(2)21-19(25)22-15(17)3/h13,16,26H,4-12H2,1-3H3,(H,21,22,25)/t13-,20+/m1/s1
• InChIKey: VCIDYTVLSVTANP-XCLFUZPHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)propan-1-one
• IUPAC Traditional name: 1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)propan-1-one
• Synonyms: 5-{3-[(3R*,4R*)-4-hydroxy-3-methyl-4-(tetrahydro-2H-pyran-4-yl)piperidin-1-yl]-3-oxopropyl}-4,6-dimethylpyrimidin-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.314858
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.5533547
• LogD (pH = 7.4): 0.55336106
• Log P: 0.55336165
• Molar Refractivity: 102.6802 cm^3
• Polarizability: 39.56199 Å^3
• Polar Surface Area: 95.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.69
• LOG S: -2.67
• Polar Surface Area: 95.78 Å^2
• Rotatable Bonds: 4