4-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-2-methoxypyridine-3-carbonitrile

• ChemBase ID: 842573
• Molecular Formular: C13H17N3O3
• Molecular Mass: 263.29238
• Monoisotopic Mass: 263.12699142
• SMILES: c1(c(N2CCC(CC2)(O)CO)ccnc1OC)C#N
• Canonical SMILES: OCC1(O)CCN(CC1)c1ccnc(c1C#N)OC
• InChI: InChI=1S/C13H17N3O3/c1-19-12-10(8-14)11(2-5-15-12)16-6-3-13(18,9-17)4-7-16/h2,5,17-18H,3-4,6-7,9H2,1H3
• InChIKey: VGKURNFGQLGBLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-2-methoxypyridine-3-carbonitrile
• IUPAC Traditional name: 4-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-2-methoxypyridine-3-carbonitrile
• Synonyms: 4-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-2-methoxynicotinonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.806667
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.29383332
• LogD (pH = 7.4): -0.29180017
• Log P: -0.291774
• Molar Refractivity: 70.7342 cm^3
• Polarizability: 26.532095 Å^3
• Polar Surface Area: 89.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.59
• LOG S: -1.89
• Polar Surface Area: 89.61 Å^2
• Rotatable Bonds: 3