1-(6-aminopyridine-3-carbonyl)-3-(3-methoxypropyl)piperidine-3-carboxylic acid

• ChemBase ID: 549819
• Molecular Formular: C16H23N3O4
• Molecular Mass: 321.37152
• Monoisotopic Mass: 321.16885623
• SMILES: N1(C(=O)c2cnc(cc2)N)CC(C(=O)O)(CCC1)CCCOC
• Canonical SMILES: COCCCC1(CCCN(C1)C(=O)c1ccc(nc1)N)C(=O)O
• InChI: InChI=1S/C16H23N3O4/c1-23-9-3-7-16(15(21)22)6-2-8-19(11-16)14(20)12-4-5-13(17)18-10-12/h4-5,10H,2-3,6-9,11H2,1H3,(H2,17,18)(H,21,22)
• InChIKey: KEVBAVNSBWQLNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8908863
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.9340559
• LogD (pH = 7.4): -2.4263115
• Log P: -0.6968369
• Molar Refractivity: 86.3976 cm^3
• Polarizability: 32.36527 Å^3
• Polar Surface Area: 105.75 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.12
• LOG S: -2.96
• Polar Surface Area: 105.75 Å^2
• Rotatable Bonds: 6