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

• ChemBase ID: 501476
• Molecular Formular: C23H31N3O2
• Molecular Mass: 381.51114
• Monoisotopic Mass: 381.24162725
• SMILES: [C@]1([C@@H](CN(Cc2cnc(nc2)c2c(C)cccc2)CC1)C)(C1CCOCC1)O
• Canonical SMILES: C[C@@H]1CN(CC[C@@]1(O)C1CCOCC1)Cc1cnc(nc1)c1ccccc1C
• InChI: InChI=1S/C23H31N3O2/c1-17-5-3-4-6-21(17)22-24-13-19(14-25-22)16-26-10-9-23(27,18(2)15-26)20-7-11-28-12-8-20/h3-6,13-14,18,20,27H,7-12,15-16H2,1-2H3/t18-,23+/m1/s1
• InChIKey: JBNAEAKKQDIKEC-JPYJTQIMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-3-methyl-1-{[2-(2-methylphenyl)pyrimidin-5-yl]methyl}-4-(oxan-4-yl)piperidin-4-ol
• IUPAC Traditional name: (3R,4R)-3-methyl-1-{[2-(2-methylphenyl)pyrimidin-5-yl]methyl}-4-(oxan-4-yl)piperidin-4-ol
• Synonyms: (3R*,4R*)-3-methyl-1-{[2-(2-methylphenyl)pyrimidin-5-yl]methyl}-4-(tetrahydro-2H-pyran-4-yl)piperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.273054
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.051697392
• LogD (pH = 7.4): 1.8431123
• Log P: 2.8003943
• Molar Refractivity: 123.0411 cm^3
• Polarizability: 44.065624 Å^3
• Polar Surface Area: 58.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.4
• LOG S: -3.02
• Polar Surface Area: 58.48 Å^2
• Rotatable Bonds: 4