2-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-5-(piperidin-1-yl)-2,3-dihydropyridazin-3-one

• ChemBase ID: 827944
• Molecular Formular: C18H21N3O3
• Molecular Mass: 327.37764
• Monoisotopic Mass: 327.15829155
• SMILES: n1(c(=O)cc(cn1)N1CCCCC1)CC1Oc2c(OC1)cccc2
• Canonical SMILES: O=c1cc(cnn1CC1COc2c(O1)cccc2)N1CCCCC1
• InChI: InChI=1S/C18H21N3O3/c22-18-10-14(20-8-4-1-5-9-20)11-19-21(18)12-15-13-23-16-6-2-3-7-17(16)24-15/h2-3,6-7,10-11,15H,1,4-5,8-9,12-13H2
• InChIKey: ABFJGHGBNQQSRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.8273127
• LogD (pH = 7.4): 1.8273131
• Log P: 1.8273131
• Molar Refractivity: 91.4104 cm^3
• Polarizability: 34.44012 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.68
• LOG S: -3.87
• Polar Surface Area: 56.59 Å^2
• Rotatable Bonds: 3