3-(3-methoxypropyl)-1-(6-oxo-1,6-dihydropyridazine-3-carbonyl)piperidine-3-carboxylic acid

• ChemBase ID: 344686
• Molecular Formular: C15H21N3O5
• Molecular Mass: 323.34434
• Monoisotopic Mass: 323.14812079
• SMILES: c1(n[nH]c(=O)cc1)C(=O)N1CC(C(=O)O)(CCC1)CCCOC
• Canonical SMILES: COCCCC1(CCCN(C1)C(=O)c1ccc(=O)[nH]n1)C(=O)O
• InChI: InChI=1S/C15H21N3O5/c1-23-9-3-7-15(14(21)22)6-2-8-18(10-15)13(20)11-4-5-12(19)17-16-11/h4-5H,2-3,6-10H2,1H3,(H,17,19)(H,21,22)
• InChIKey: CNDQJRNCCSMROO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-methoxypropyl)-1-(6-oxo-1,6-dihydropyridazine-3-carbonyl)piperidine-3-carboxylic acid
• IUPAC Traditional name: 3-(3-methoxypropyl)-1-(6-oxo-1H-pyridazine-3-carbonyl)piperidine-3-carboxylic acid
• Synonyms: 3-(3-methoxypropyl)-1-[(6-oxo-1,6-dihydro-3-pyridazinyl)carbonyl]-3-piperidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.1601963
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.172727
• LogD (pH = 7.4): -2.878356
• Log P: 0.18372367
• Molar Refractivity: 82.4587 cm^3
• Polarizability: 31.149153 Å^3
• Polar Surface Area: 108.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -1.17
• LOG S: -1.87
• Polar Surface Area: 112.59 Å^2
• Rotatable Bonds: 6