1-[(2-aminopyridin-3-yl)methyl]-3-(3-methylbut-2-en-1-yl)piperidine-3-carboxylic acid

• ChemBase ID: 699140
• Molecular Formular: C17H25N3O2
• Molecular Mass: 303.3993
• Monoisotopic Mass: 303.19467706
• SMILES: C1(C(=O)O)(CN(Cc2c(nccc2)N)CCC1)CC=C(C)C
• Canonical SMILES: CC(=CCC1(CCCN(C1)Cc1cccnc1N)C(=O)O)C
• InChI: InChI=1S/C17H25N3O2/c1-13(2)6-8-17(16(21)22)7-4-10-20(12-17)11-14-5-3-9-19-15(14)18/h3,5-6,9H,4,7-8,10-12H2,1-2H3,(H2,18,19)(H,21,22)
• InChIKey: WNFVCMVBHNKQAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-aminopyridin-3-yl)methyl]-3-(3-methylbut-2-en-1-yl)piperidine-3-carboxylic acid
• IUPAC Traditional name: 1-[(2-aminopyridin-3-yl)methyl]-3-(3-methylbut-2-en-1-yl)piperidine-3-carboxylic acid
• Synonyms: 1-[(2-aminopyridin-3-yl)methyl]-3-(3-methylbut-2-en-1-yl)piperidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5421064
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.32174703
• LogD (pH = 7.4): -0.2722932
• Log P: -0.26911545
• Molar Refractivity: 89.3882 cm^3
• Polarizability: 33.7308 Å^3
• Polar Surface Area: 79.45 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.58
• LOG S: -5.69
• Polar Surface Area: 79.45 Å^2
• Rotatable Bonds: 5