2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-5-(piperidin-1-yl)-2,3-dihydropyridazin-3-one

• ChemBase ID: 718074
• Molecular Formular: C19H21N3O4
• Molecular Mass: 355.38774
• Monoisotopic Mass: 355.15320617
• SMILES: n1(c(=O)cc(cn1)N1CCCCC1)CC(=O)c1cc2c(OCCO2)cc1
• Canonical SMILES: O=C(c1ccc2c(c1)OCCO2)Cn1ncc(cc1=O)N1CCCCC1
• InChI: InChI=1S/C19H21N3O4/c23-16(14-4-5-17-18(10-14)26-9-8-25-17)13-22-19(24)11-15(12-20-22)21-6-2-1-3-7-21/h4-5,10-12H,1-3,6-9,13H2
• InChIKey: WSCPUNWZUNPOFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-5-(piperidin-1-yl)-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-5-(piperidin-1-yl)pyridazin-3-one
• Synonyms: 2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-5-(1-piperidinyl)-3(2H)-pyridazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.930731
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.1980474
• LogD (pH = 7.4): 1.1980474
• Log P: 1.1980474
• Molar Refractivity: 97.5529 cm^3
• Polarizability: 36.356564 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.69
• LOG S: -3.23
• Polar Surface Area: 73.66 Å^2
• Rotatable Bonds: 4