2-(3-cyanopiperidin-1-yl)-6-methylpyridine-3-carboxylic acid

• ChemBase ID: 685010
• Molecular Formular: C13H15N3O2
• Molecular Mass: 245.2771
• Monoisotopic Mass: 245.11642674
• SMILES: c1(c(C(=O)O)ccc(n1)C)N1CC(C#N)CCC1
• Canonical SMILES: N#CC1CCCN(C1)c1nc(C)ccc1C(=O)O
• InChI: InChI=1S/C13H15N3O2/c1-9-4-5-11(13(17)18)12(15-9)16-6-2-3-10(7-14)8-16/h4-5,10H,2-3,6,8H2,1H3,(H,17,18)
• InChIKey: BJDOBGJPUDABSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-cyanopiperidin-1-yl)-6-methylpyridine-3-carboxylic acid
• IUPAC Traditional name: 2-(3-cyanopiperidin-1-yl)-6-methylpyridine-3-carboxylic acid
• Synonyms: 2-(3-cyano-1-piperidinyl)-6-methylnicotinic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.0996563
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.692685
• LogD (pH = 7.4): -0.96954525
• Log P: 1.0581281
• Molar Refractivity: 67.6981 cm^3
• Polarizability: 24.853743 Å^3
• Polar Surface Area: 77.22 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: 2.04
• LOG S: -3.0
• Polar Surface Area: 77.22 Å^2
• Rotatable Bonds: 2