(3S,4R)-3-benzyl-4-methyl-1-(pyrazin-2-yl)piperidin-4-ol

• ChemBase ID: 437576
• Molecular Formular: C17H21N3O
• Molecular Mass: 283.36814
• Monoisotopic Mass: 283.16846231
• SMILES: N1(C[C@@H]([C@@](CC1)(O)C)Cc1ccccc1)c1nccnc1
• Canonical SMILES: C[C@@]1(O)CCN(C[C@@H]1Cc1ccccc1)c1cnccn1
• InChI: InChI=1S/C17H21N3O/c1-17(21)7-10-20(16-12-18-8-9-19-16)13-15(17)11-14-5-3-2-4-6-14/h2-6,8-9,12,15,21H,7,10-11,13H2,1H3/t15-,17+/m0/s1
• InChIKey: AWAKTTDDVDVRAD-DOTOQJQBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-3-benzyl-4-methyl-1-(pyrazin-2-yl)piperidin-4-ol
• IUPAC Traditional name: (3S,4R)-3-benzyl-4-methyl-1-(pyrazin-2-yl)piperidin-4-ol
• Synonyms: (3S*,4R*)-3-benzyl-4-methyl-1-(2-pyrazinyl)-4-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.696606
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8966224
• LogD (pH = 7.4): 1.8967334
• Log P: 1.8967348
• Molar Refractivity: 83.9612 cm^3
• Polarizability: 31.975262 Å^3
• Polar Surface Area: 49.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.54
• LOG S: -3.44
• Polar Surface Area: 49.25 Å^2
• Rotatable Bonds: 3