[(3R,5R)-1-(3-methylpyrazin-2-yl)-5-(morpholin-4-ylmethyl)piperidin-3-yl]methanol

• ChemBase ID: 466652
• Molecular Formular: C16H26N4O2
• Molecular Mass: 306.40324
• Monoisotopic Mass: 306.20557609
• SMILES: N1(c2nccnc2C)C[C@@H](CN2CCOCC2)C[C@H](C1)CO
• Canonical SMILES: OC[C@@H]1C[C@@H](CN(C1)c1nccnc1C)CN1CCOCC1
• InChI: InChI=1S/C16H26N4O2/c1-13-16(18-3-2-17-13)20-10-14(8-15(11-20)12-21)9-19-4-6-22-7-5-19/h2-3,14-15,21H,4-12H2,1H3/t14-,15-/m1/s1
• InChIKey: PBRACZPOESGZJS-HUUCEWRRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3R,5R)-1-(3-methylpyrazin-2-yl)-5-(morpholin-4-ylmethyl)piperidin-3-yl]methanol
• IUPAC Traditional name: [(3R,5R)-1-(3-methylpyrazin-2-yl)-5-(morpholin-4-ylmethyl)piperidin-3-yl]methanol
• Synonyms: [(3R*,5R*)-1-(3-methyl-2-pyrazinyl)-5-(4-morpholinylmethyl)-3-piperidinyl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.430138
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.1053224
• LogD (pH = 7.4): -0.5834293
• Log P: -0.34791338
• Molar Refractivity: 86.6241 cm^3
• Polarizability: 33.0882 Å^3
• Polar Surface Area: 61.72 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: -0.31
• LOG S: -0.16
• Polar Surface Area: 61.72 Å^2
• Rotatable Bonds: 4