3-benzyl-1-(3-cyano-4,6-dimethylpyridin-2-yl)piperidine-3-carboxylic acid

• ChemBase ID: 818076
• Molecular Formular: C21H23N3O2
• Molecular Mass: 349.42622
• Monoisotopic Mass: 349.17902699
• SMILES: c1(c(c(cc(n1)C)C)C#N)N1CC(C(=O)O)(Cc2ccccc2)CCC1
• Canonical SMILES: N#Cc1c(C)cc(nc1N1CCCC(C1)(Cc1ccccc1)C(=O)O)C
• InChI: InChI=1S/C21H23N3O2/c1-15-11-16(2)23-19(18(15)13-22)24-10-6-9-21(14-24,20(25)26)12-17-7-4-3-5-8-17/h3-5,7-8,11H,6,9-10,12,14H2,1-2H3,(H,25,26)
• InChIKey: YBAJXOIAZKHUGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzyl-1-(3-cyano-4,6-dimethylpyridin-2-yl)piperidine-3-carboxylic acid
• IUPAC Traditional name: 3-benzyl-1-(3-cyano-4,6-dimethylpyridin-2-yl)piperidine-3-carboxylic acid
• Synonyms: 3-benzyl-1-(3-cyano-4,6-dimethylpyridin-2-yl)piperidine-3-carboxylic acid

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 1
• Log P: 3.9
• LOG S: -4.95
• Polar Surface Area: 77.22 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 3.113849
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.0056794
• LogD (pH = 7.4): 0.87750167
• Log P: 2.8288362
• Molar Refractivity: 101.4224 cm^3
• Polarizability: 38.197 Å^3
• Polar Surface Area: 77.22 Å^2
• Rotatable Bonds: 4