(3R,4R)-1-(6-methyl-2-phenylpyrimidin-4-yl)-4-(morpholin-4-yl)piperidin-3-ol

• ChemBase ID: 576352
• Molecular Formular: C20H26N4O2
• Molecular Mass: 354.44604
• Monoisotopic Mass: 354.20557609
• SMILES: n1c(N2C[C@H]([C@H](N3CCOCC3)CC2)O)cc(nc1c1ccccc1)C
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1N1CCOCC1)c1cc(C)nc(n1)c1ccccc1
• InChI: InChI=1S/C20H26N4O2/c1-15-13-19(22-20(21-15)16-5-3-2-4-6-16)24-8-7-17(18(25)14-24)23-9-11-26-12-10-23/h2-6,13,17-18,25H,7-12,14H2,1H3/t17-,18-/m1/s1
• InChIKey: ZPNVEGPOUFTKBC-QZTJIDSGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-1-(6-methyl-2-phenylpyrimidin-4-yl)-4-(morpholin-4-yl)piperidin-3-ol
• IUPAC Traditional name: (3R,4R)-1-(6-methyl-2-phenylpyrimidin-4-yl)-4-(morpholin-4-yl)piperidin-3-ol
• Synonyms: (3R*,4R*)-1-(6-methyl-2-phenyl-4-pyrimidinyl)-4-(4-morpholinyl)-3-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.207082
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.19588056
• LogD (pH = 7.4): 2.2888775
• Log P: 2.4648511
• Molar Refractivity: 113.0897 cm^3
• Polarizability: 39.665962 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: 1.11
• LOG S: -1.72
• Polar Surface Area: 61.72 Å^2
• Rotatable Bonds: 3