1-(6-oxo-1,6-dihydropyridazine-3-carbonyl)-4-phenoxypiperidine-4-carboxylic acid

• ChemBase ID: 817183
• Molecular Formular: C17H17N3O5
• Molecular Mass: 343.33398
• Monoisotopic Mass: 343.11682066
• SMILES: c1(n[nH]c(=O)cc1)C(=O)N1CCC(C(=O)O)(CC1)Oc1ccccc1
• Canonical SMILES: OC(=O)C1(CCN(CC1)C(=O)c1ccc(=O)[nH]n1)Oc1ccccc1
• InChI: InChI=1S/C17H17N3O5/c21-14-7-6-13(18-19-14)15(22)20-10-8-17(9-11-20,16(23)24)25-12-4-2-1-3-5-12/h1-7H,8-11H2,(H,19,21)(H,23,24)
• InChIKey: OYCDAOVFYDFQJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6-oxo-1,6-dihydropyridazine-3-carbonyl)-4-phenoxypiperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(6-oxo-1H-pyridazine-3-carbonyl)-4-phenoxypiperidine-4-carboxylic acid
• Synonyms: 1-[(6-oxo-1,6-dihydropyridazin-3-yl)carbonyl]-4-phenoxypiperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.646576
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.1889864
• LogD (pH = 7.4): -2.6667056
• Log P: 0.6614477
• Molar Refractivity: 87.9565 cm^3
• Polarizability: 33.3234 Å^3
• Polar Surface Area: 108.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.05
• LOG S: -3.06
• Polar Surface Area: 112.59 Å^2
• Rotatable Bonds: 4