4-(3-methylphenoxy)-1-(6-oxo-1,4,5,6-tetrahydropyridazine-3-carbonyl)piperidine-4-carboxylic acid

• ChemBase ID: 435639
• Molecular Formular: C18H21N3O5
• Molecular Mass: 359.37644
• Monoisotopic Mass: 359.14812079
• SMILES: N1=C(C(=O)N2CCC(C(=O)O)(Oc3cc(ccc3)C)CC2)CCC(=O)N1
• Canonical SMILES: O=C1CCC(=NN1)C(=O)N1CCC(CC1)(Oc1cccc(c1)C)C(=O)O
• InChI: InChI=1S/C18H21N3O5/c1-12-3-2-4-13(11-12)26-18(17(24)25)7-9-21(10-8-18)16(23)14-5-6-15(22)20-19-14/h2-4,11H,5-10H2,1H3,(H,20,22)(H,24,25)
• InChIKey: MCIMFRURRZTZCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-methylphenoxy)-1-(6-oxo-1,4,5,6-tetrahydropyridazine-3-carbonyl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 4-(3-methylphenoxy)-1-(6-oxo-4,5-dihydro-1H-pyridazine-3-carbonyl)piperidine-4-carboxylic acid
• Synonyms: 4-(3-methylphenoxy)-1-[(6-oxo-1,4,5,6-tetrahydropyridazin-3-yl)carbonyl]piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7556925
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.69553435
• LogD (pH = 7.4): -2.2327275
• Log P: 1.0494671
• Molar Refractivity: 91.9277 cm^3
• Polarizability: 35.326683 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: -0.43
• LOG S: -2.76
• Polar Surface Area: 108.3 Å^2
• Rotatable Bonds: 4