3-(3-methylbut-2-en-1-yl)-1-[3-(2-oxo-1,2-dihydropyridin-1-yl)propanoyl]piperidine-3-carboxylic acid

• ChemBase ID: 693606
• Molecular Formular: C19H26N2O4
• Molecular Mass: 346.42074
• Monoisotopic Mass: 346.18925732
• SMILES: C1(C(=O)O)(CN(C(=O)CCn2c(=O)cccc2)CCC1)CC=C(C)C
• Canonical SMILES: CC(=CCC1(CCCN(C1)C(=O)CCn1ccccc1=O)C(=O)O)C
• InChI: InChI=1S/C19H26N2O4/c1-15(2)7-10-19(18(24)25)9-5-12-21(14-19)17(23)8-13-20-11-4-3-6-16(20)22/h3-4,6-7,11H,5,8-10,12-14H2,1-2H3,(H,24,25)
• InChIKey: RBAVXRSTJDHEMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-methylbut-2-en-1-yl)-1-[3-(2-oxo-1,2-dihydropyridin-1-yl)propanoyl]piperidine-3-carboxylic acid
• IUPAC Traditional name: 3-(3-methylbut-2-en-1-yl)-1-[3-(2-oxopyridin-1-yl)propanoyl]piperidine-3-carboxylic acid
• Synonyms: 3-(3-methyl-2-buten-1-yl)-1-[3-(2-oxo-1(2H)-pyridinyl)propanoyl]-3-piperidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.361021
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.42846057
• LogD (pH = 7.4): -1.3216206
• Log P: 1.5961215
• Molar Refractivity: 97.2721 cm^3
• Polarizability: 36.493454 Å^3
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.01
• LOG S: -3.44
• Polar Surface Area: 79.61 Å^2
• Rotatable Bonds: 6