2-[2-(3-methoxypiperidin-1-yl)-2-oxoethyl]-1,2-dihydrophthalazin-1-one

• ChemBase ID: 379909
• Molecular Formular: C16H19N3O3
• Molecular Mass: 301.34036
• Monoisotopic Mass: 301.14264148
• SMILES: n1(c(=O)c2c(cn1)cccc2)CC(=O)N1CC(OC)CCC1
• Canonical SMILES: COC1CCCN(C1)C(=O)Cn1ncc2c(c1=O)cccc2
• InChI: InChI=1S/C16H19N3O3/c1-22-13-6-4-8-18(10-13)15(20)11-19-16(21)14-7-3-2-5-12(14)9-17-19/h2-3,5,7,9,13H,4,6,8,10-11H2,1H3
• InChIKey: BCMNZEPOARMDGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(3-methoxypiperidin-1-yl)-2-oxoethyl]-1,2-dihydrophthalazin-1-one
• IUPAC Traditional name: 2-[2-(3-methoxypiperidin-1-yl)-2-oxoethyl]phthalazin-1-one
• Synonyms: 2-[2-(3-methoxy-1-piperidinyl)-2-oxoethyl]-1(2H)-phthalazinone

CALCULATED PROPERTIES

JChem

• Log P: 0.7505469
• Molar Refractivity: 83.0291 cm^3
• Polarizability: 30.925604 Å^3
• Polar Surface Area: 62.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 15.590151
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.7505468
• LogD (pH = 7.4): 0.7505469

供应商提供(Chembridge)

• Log P: -0.9
• LOG S: -1.94
• Polar Surface Area: 64.43 Å^2
• Rotatable Bonds: 3
• H Acceptors: 4
• H Donor: 0