3-(3-methoxypropyl)-1-(3-methylpyrazin-2-yl)piperidine-3-carboxylic acid

• ChemBase ID: 575561
• Molecular Formular: C15H23N3O3
• Molecular Mass: 293.36142
• Monoisotopic Mass: 293.17394161
• SMILES: N1(c2nccnc2C)CC(C(=O)O)(CCC1)CCCOC
• Canonical SMILES: COCCCC1(CCCN(C1)c1nccnc1C)C(=O)O
• InChI: InChI=1S/C15H23N3O3/c1-12-13(17-8-7-16-12)18-9-3-5-15(11-18,14(19)20)6-4-10-21-2/h7-8H,3-6,9-11H2,1-2H3,(H,19,20)
• InChIKey: IGWJMCBOXAXTBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-methoxypropyl)-1-(3-methylpyrazin-2-yl)piperidine-3-carboxylic acid
• IUPAC Traditional name: 3-(3-methoxypropyl)-1-(3-methylpyrazin-2-yl)piperidine-3-carboxylic acid
• Synonyms: 3-(3-methoxypropyl)-1-(3-methyl-2-pyrazinyl)-3-piperidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.08068
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.18473324
• LogD (pH = 7.4): -1.86166
• Log P: 1.2523901
• Molar Refractivity: 79.6886 cm^3
• Polarizability: 30.369493 Å^3
• Polar Surface Area: 75.55 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.15
• LOG S: -1.93
• Polar Surface Area: 75.55 Å^2
• Rotatable Bonds: 6