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

• ChemBase ID: 497107
• Molecular Formular: C12H15N3O2
• Molecular Mass: 233.2664
• Monoisotopic Mass: 233.11642674
• SMILES: N1(c2nccc(C#N)c2)CCC(CC1)(O)CO
• Canonical SMILES: OCC1(O)CCN(CC1)c1nccc(c1)C#N
• InChI: InChI=1S/C12H15N3O2/c13-8-10-1-4-14-11(7-10)15-5-2-12(17,9-16)3-6-15/h1,4,7,16-17H,2-3,5-6,9H2
• InChIKey: VEKJFGDIXDFFLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]pyridine-4-carbonitrile
• IUPAC Traditional name: 2-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]pyridine-4-carbonitrile
• Synonyms: 2-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]isonicotinonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.806561
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.13429531
• LogD (pH = 7.4): -0.13410534
• Log P: -0.13410275
• Molar Refractivity: 64.271 cm^3
• Polarizability: 23.985172 Å^3
• Polar Surface Area: 80.38 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.5
• LOG S: -0.74
• Polar Surface Area: 80.38 Å^2
• Rotatable Bonds: 2