2-(3-cyanopiperidin-1-yl)pyridine-3-carboxamide

• ChemBase ID: 476512
• Molecular Formular: C12H14N4O
• Molecular Mass: 230.26576
• Monoisotopic Mass: 230.11676109
• SMILES: c1(c(C(=O)N)cccn1)N1CC(C#N)CCC1
• Canonical SMILES: N#CC1CCCN(C1)c1ncccc1C(=O)N
• InChI: InChI=1S/C12H14N4O/c13-7-9-3-2-6-16(8-9)12-10(11(14)17)4-1-5-15-12/h1,4-5,9H,2-3,6,8H2,(H2,14,17)
• InChIKey: KPMSQGMJRGOEJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-cyanopiperidin-1-yl)pyridine-3-carboxamide
• IUPAC Traditional name: 2-(3-cyanopiperidin-1-yl)pyridine-3-carboxamide
• Synonyms: 2-(3-cyano-1-piperidinyl)nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.257629
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.594302
• LogD (pH = 7.4): 0.59566516
• Log P: 0.595682
• Molar Refractivity: 64.9288 cm^3
• Polarizability: 23.584347 Å^3
• Polar Surface Area: 83.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.54
• LOG S: -1.6
• Polar Surface Area: 83.01 Å^2
• Rotatable Bonds: 2