1-(6-aminopyridine-3-carbonyl)-3-(2-methoxyethyl)piperidine-3-carboxylic acid

• ChemBase ID: 775459
• Molecular Formular: C15H21N3O4
• Molecular Mass: 307.34494
• Monoisotopic Mass: 307.15320617
• SMILES: N1(C(=O)c2cnc(cc2)N)CC(C(=O)O)(CCC1)CCOC
• Canonical SMILES: COCCC1(CCCN(C1)C(=O)c1ccc(nc1)N)C(=O)O
• InChI: InChI=1S/C15H21N3O4/c1-22-8-6-15(14(20)21)5-2-7-18(10-15)13(19)11-3-4-12(16)17-9-11/h3-4,9H,2,5-8,10H2,1H3,(H2,16,17)(H,20,21)
• InChIKey: CXHOCKKORTZNIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6-aminopyridine-3-carbonyl)-3-(2-methoxyethyl)piperidine-3-carboxylic acid
• IUPAC Traditional name: 1-(6-aminopyridine-3-carbonyl)-3-(2-methoxyethyl)piperidine-3-carboxylic acid
• Synonyms: 1-[(6-amino-3-pyridinyl)carbonyl]-3-(2-methoxyethyl)-3-piperidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8230124
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.4256916
• LogD (pH = 7.4): -2.8998997
• Log P: -1.186016
• Molar Refractivity: 81.7966 cm^3
• Polarizability: 30.536537 Å^3
• Polar Surface Area: 105.75 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.11
• LOG S: -2.66
• Polar Surface Area: 105.75 Å^2
• Rotatable Bonds: 5