5-cyano-2-methyl-6-{4-[1-(piperidin-1-yl)ethyl]phenyl}pyridine-3-carboxylic acid

• ChemBase ID: 576123
• Molecular Formular: C21H23N3O2
• Molecular Mass: 349.42622
• Monoisotopic Mass: 349.17902699
• SMILES: c1(c(nc(c(c1)C#N)c1ccc(C(N2CCCCC2)C)cc1)C)C(=O)O
• Canonical SMILES: N#Cc1cc(C(=O)O)c(nc1c1ccc(cc1)C(N1CCCCC1)C)C
• InChI: InChI=1S/C21H23N3O2/c1-14-19(21(25)26)12-18(13-22)20(23-14)17-8-6-16(7-9-17)15(2)24-10-4-3-5-11-24/h6-9,12,15H,3-5,10-11H2,1-2H3,(H,25,26)
• InChIKey: KZZBTGZLBMHDQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-cyano-2-methyl-6-{4-[1-(piperidin-1-yl)ethyl]phenyl}pyridine-3-carboxylic acid
• IUPAC Traditional name: 5-cyano-2-methyl-6-{4-[1-(piperidin-1-yl)ethyl]phenyl}pyridine-3-carboxylic acid
• Synonyms: 5-cyano-2-methyl-6-[4-(1-piperidin-1-ylethyl)phenyl]nicotinic acid

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.24
• LOG S: -4.78
• Polar Surface Area: 77.22 Å^2
• Rotatable Bonds: 4

JChem

• H Donor: 1
• LogD (pH = 5.5): 0.9075525
• LogD (pH = 7.4): 0.90924144
• Log P: 0.9104135
• Molar Refractivity: 101.3381 cm^3
• Polarizability: 40.005135 Å^3
• Polar Surface Area: 77.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 3.522928
• H Acceptors: 5