3-(2-methoxyethyl)-1-[3-(6-oxo-1,6-dihydropyridazin-3-yl)propanoyl]piperidine-3-carboxylic acid

• ChemBase ID: 602932
• Molecular Formular: C16H23N3O5
• Molecular Mass: 337.37092
• Monoisotopic Mass: 337.16377085
• SMILES: C1(C(=O)O)(CN(C(=O)CCc2n[nH]c(=O)cc2)CCC1)CCOC
• Canonical SMILES: COCCC1(CCCN(C1)C(=O)CCc1ccc(=O)[nH]n1)C(=O)O
• InChI: InChI=1S/C16H23N3O5/c1-24-10-8-16(15(22)23)7-2-9-19(11-16)14(21)6-4-12-3-5-13(20)18-17-12/h3,5H,2,4,6-11H2,1H3,(H,18,20)(H,22,23)
• InChIKey: OXJHZIODSHUMEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methoxyethyl)-1-[3-(6-oxo-1,6-dihydropyridazin-3-yl)propanoyl]piperidine-3-carboxylic acid
• IUPAC Traditional name: 3-(2-methoxyethyl)-1-[3-(6-oxo-1H-pyridazin-3-yl)propanoyl]piperidine-3-carboxylic acid
• Synonyms: 3-(2-methoxyethyl)-1-[3-(6-oxo-1,6-dihydro-3-pyridazinyl)propanoyl]-3-piperidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.246495
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.6703706
• LogD (pH = 7.4): -3.397172
• Log P: -0.3955764
• Molar Refractivity: 86.9561 cm^3
• Polarizability: 32.97312 Å^3
• Polar Surface Area: 108.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.74
• LOG S: -2.34
• Polar Surface Area: 112.59 Å^2
• Rotatable Bonds: 7