(3R,4R)-3-methyl-1-(3-methylpyrazin-2-yl)-4-(oxan-4-yl)piperidin-4-ol

• ChemBase ID: 697094
• Molecular Formular: C16H25N3O2
• Molecular Mass: 291.3886
• Monoisotopic Mass: 291.19467706
• SMILES: N1(c2nccnc2C)C[C@H]([C@@](CC1)(C1CCOCC1)O)C
• Canonical SMILES: C[C@@H]1CN(CC[C@@]1(O)C1CCOCC1)c1nccnc1C
• InChI: InChI=1S/C16H25N3O2/c1-12-11-19(15-13(2)17-6-7-18-15)8-5-16(12,20)14-3-9-21-10-4-14/h6-7,12,14,20H,3-5,8-11H2,1-2H3/t12-,16+/m1/s1
• InChIKey: OQNXKFPUCQJBFS-WBMJQRKESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-3-methyl-1-(3-methylpyrazin-2-yl)-4-(oxan-4-yl)piperidin-4-ol
• IUPAC Traditional name: (3R,4R)-3-methyl-1-(3-methylpyrazin-2-yl)-4-(oxan-4-yl)piperidin-4-ol
• Synonyms: (3R*,4R*)-3-methyl-1-(3-methyl-2-pyrazinyl)-4-(tetrahydro-2H-pyran-4-yl)-4-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.271526
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.51452655
• LogD (pH = 7.4): 0.5147088
• Log P: 0.5147112
• Molar Refractivity: 82.4016 cm^3
• Polarizability: 31.559416 Å^3
• Polar Surface Area: 58.48 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.35
• LOG S: -2.48
• Polar Surface Area: 58.48 Å^2
• Rotatable Bonds: 2