2-{2-[3-(3-fluorophenoxymethyl)piperidin-1-yl]-2-oxoethyl}-1,2-dihydrophthalazin-1-one

• ChemBase ID: 682637
• Molecular Formular: C22H22FN3O3
• Molecular Mass: 395.4267832
• Monoisotopic Mass: 395.1645198
• SMILES: n1(c(=O)c2c(cn1)cccc2)CC(=O)N1CC(COc2cc(F)ccc2)CCC1
• Canonical SMILES: Fc1cccc(c1)OCC1CCCN(C1)C(=O)Cn1ncc2c(c1=O)cccc2
• InChI: InChI=1S/C22H22FN3O3/c23-18-7-3-8-19(11-18)29-15-16-5-4-10-25(13-16)21(27)14-26-22(28)20-9-2-1-6-17(20)12-24-26/h1-3,6-9,11-12,16H,4-5,10,13-15H2
• InChIKey: HNRNWRZTKQFIGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[3-(3-fluorophenoxymethyl)piperidin-1-yl]-2-oxoethyl}-1,2-dihydrophthalazin-1-one
• IUPAC Traditional name: 2-{2-[3-(3-fluorophenoxymethyl)piperidin-1-yl]-2-oxoethyl}phthalazin-1-one
• Synonyms: 2-(2-{3-[(3-fluorophenoxy)methyl]-1-piperidinyl}-2-oxoethyl)-1(2H)-phthalazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.611699
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.6290283
• LogD (pH = 7.4): 2.6290286
• Log P: 2.6290286
• Molar Refractivity: 107.6942 cm^3
• Polarizability: 40.167065 Å^3
• Polar Surface Area: 62.21 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.89
• LOG S: -4.55
• Polar Surface Area: 64.43 Å^2
• Rotatable Bonds: 5