1-(6-aminopyridine-3-carbonyl)-3-propylpiperidine-3-carboxylic acid

• ChemBase ID: 824422
• Molecular Formular: C15H21N3O3
• Molecular Mass: 291.34554
• Monoisotopic Mass: 291.15829155
• SMILES: N1(C(=O)c2cnc(cc2)N)CC(C(=O)O)(CCC1)CCC
• Canonical SMILES: CCCC1(CCCN(C1)C(=O)c1ccc(nc1)N)C(=O)O
• InChI: InChI=1S/C15H21N3O3/c1-2-6-15(14(20)21)7-3-8-18(10-15)13(19)11-4-5-12(16)17-9-11/h4-5,9H,2-3,6-8,10H2,1H3,(H2,16,17)(H,20,21)
• InChIKey: JFKWZGMRFUAKGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6-aminopyridine-3-carbonyl)-3-propylpiperidine-3-carboxylic acid
• IUPAC Traditional name: 1-(6-aminopyridine-3-carbonyl)-3-propylpiperidine-3-carboxylic acid
• Synonyms: 1-[(6-aminopyridin-3-yl)carbonyl]-3-propylpiperidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.909003
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.12751828
• LogD (pH = 7.4): -1.6245027
• Log P: 0.10894714
• Molar Refractivity: 79.7177 cm^3
• Polarizability: 29.804422 Å^3
• Polar Surface Area: 96.52 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.32
• LOG S: -2.45
• Polar Surface Area: 96.52 Å^2
• Rotatable Bonds: 4