6-[3-(hydroxymethyl)-3-(2-methoxyethyl)piperidine-1-carbonyl]-2,3-dihydropyridazin-3-one

• ChemBase ID: 490425
• Molecular Formular: C14H21N3O4
• Molecular Mass: 295.33424
• Monoisotopic Mass: 295.15320617
• SMILES: c1(n[nH]c(=O)cc1)C(=O)N1CC(CO)(CCC1)CCOC
• Canonical SMILES: COCCC1(CO)CCCN(C1)C(=O)c1ccc(=O)[nH]n1
• InChI: InChI=1S/C14H21N3O4/c1-21-8-6-14(10-18)5-2-7-17(9-14)13(20)11-3-4-12(19)16-15-11/h3-4,18H,2,5-10H2,1H3,(H,16,19)
• InChIKey: CBJUECQBDQVZQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[3-(hydroxymethyl)-3-(2-methoxyethyl)piperidine-1-carbonyl]-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 6-[3-(hydroxymethyl)-3-(2-methoxyethyl)piperidine-1-carbonyl]-2H-pyridazin-3-one
• Synonyms: 6-{[3-(hydroxymethyl)-3-(2-methoxyethyl)-1-piperidinyl]carbonyl}-3(2H)-pyridazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.696431
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.7333334
• LogD (pH = 7.4): -0.7352476
• Log P: -0.73330873
• Molar Refractivity: 77.9152 cm^3
• Polarizability: 29.358858 Å^3
• Polar Surface Area: 91.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.77
• LOG S: -1.15
• Polar Surface Area: 95.52 Å^2
• Rotatable Bonds: 5