1-(5-cyano-2-methyl-6-oxo-1,6-dihydropyridine-3-carbonyl)-3-(3-methylbut-2-en-1-yl)piperidine-3-carboxylic acid

• ChemBase ID: 846167
• Molecular Formular: C19H23N3O4
• Molecular Mass: 357.40362
• Monoisotopic Mass: 357.16885623
• SMILES: c1(C(=O)N2CC(C(=O)O)(CC=C(C)C)CCC2)cc(c(=O)[nH]c1C)C#N
• Canonical SMILES: N#Cc1cc(c([nH]c1=O)C)C(=O)N1CCCC(C1)(CC=C(C)C)C(=O)O
• InChI: InChI=1S/C19H23N3O4/c1-12(2)5-7-19(18(25)26)6-4-8-22(11-19)17(24)15-9-14(10-20)16(23)21-13(15)3/h5,9H,4,6-8,11H2,1-3H3,(H,21,23)(H,25,26)
• InChIKey: OGQWYALFKQYKQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-cyano-2-methyl-6-oxo-1,6-dihydropyridine-3-carbonyl)-3-(3-methylbut-2-en-1-yl)piperidine-3-carboxylic acid
• IUPAC Traditional name: 1-(5-cyano-2-methyl-6-oxo-1H-pyridine-3-carbonyl)-3-(3-methylbut-2-en-1-yl)piperidine-3-carboxylic acid
• Synonyms: 1-[(5-cyano-2-methyl-6-oxo-1,6-dihydro-3-pyridinyl)carbonyl]-3-(3-methyl-2-buten-1-yl)-3-piperidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9990041
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.4193543
• LogD (pH = 7.4): -2.5507483
• Log P: 1.1064346
• Molar Refractivity: 98.4633 cm^3
• Polarizability: 36.366314 Å^3
• Polar Surface Area: 110.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.18
• LOG S: -3.08
• Polar Surface Area: 114.26 Å^2
• Rotatable Bonds: 4