3-[6-amino-5-cyano-4-(piperidin-4-yl)pyridin-2-yl]benzoic acid

• ChemBase ID: 531673
• Molecular Formular: C18H18N4O2
• Molecular Mass: 322.36112
• Monoisotopic Mass: 322.14297584
• SMILES: c1(c(nc(cc1C1CCNCC1)c1cc(C(=O)O)ccc1)N)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1C1CCNCC1)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C18H18N4O2/c19-10-15-14(11-4-6-21-7-5-11)9-16(22-17(15)20)12-2-1-3-13(8-12)18(23)24/h1-3,8-9,11,21H,4-7H2,(H2,20,22)(H,23,24)
• InChIKey: NIUMALPUZGPMQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[6-amino-5-cyano-4-(piperidin-4-yl)pyridin-2-yl]benzoic acid
• IUPAC Traditional name: 3-[6-amino-5-cyano-4-(piperidin-4-yl)pyridin-2-yl]benzoic acid
• Synonyms: 3-(6-amino-5-cyano-4-piperidin-4-ylpyridin-2-yl)benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0423098
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.31126645
• LogD (pH = 7.4): -0.2996526
• Log P: -0.29926994
• Molar Refractivity: 92.078 cm^3
• Polarizability: 35.601234 Å^3
• Polar Surface Area: 112.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 2.96
• LOG S: -4.34
• Polar Surface Area: 112.03 Å^2
• Rotatable Bonds: 3