3-(3-methoxypropyl)-1-[3-(6-oxo-1,6-dihydropyridazin-3-yl)propanoyl]piperidine-3-carboxylic acid

• ChemBase ID: 392544
• Molecular Formular: C17H25N3O5
• Molecular Mass: 351.3975
• Monoisotopic Mass: 351.17942092
• SMILES: C1(C(=O)O)(CN(C(=O)CCc2n[nH]c(=O)cc2)CCC1)CCCOC
• Canonical SMILES: COCCCC1(CCCN(C1)C(=O)CCc1ccc(=O)[nH]n1)C(=O)O
• InChI: InChI=1S/C17H25N3O5/c1-25-11-3-9-17(16(23)24)8-2-10-20(12-17)15(22)7-5-13-4-6-14(21)19-18-13/h4,6H,2-3,5,7-12H2,1H3,(H,19,21)(H,23,24)
• InChIKey: HRCUEFTYBPGTQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-methoxypropyl)-1-[3-(6-oxo-1,6-dihydropyridazin-3-yl)propanoyl]piperidine-3-carboxylic acid
• IUPAC Traditional name: 3-(3-methoxypropyl)-1-[3-(6-oxo-1H-pyridazin-3-yl)propanoyl]piperidine-3-carboxylic acid
• Synonyms: 3-(3-methoxypropyl)-1-[3-(6-oxo-1,6-dihydro-3-pyridazinyl)propanoyl]-3-piperidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.300555
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.1750401
• LogD (pH = 7.4): -2.9139042
• Log P: 0.048992272
• Molar Refractivity: 91.5571 cm^3
• Polarizability: 34.79905 Å^3
• Polar Surface Area: 108.3 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.51
• LOG S: -2.64
• Polar Surface Area: 112.59 Å^2
• Rotatable Bonds: 8