2-(4-methyl-1-oxo-1,2-dihydrophthalazin-2-yl)-N-[1-(2-phenylethyl)piperidin-3-yl]acetamide

• ChemBase ID: 529763
• Molecular Formular: C24H28N4O2
• Molecular Mass: 404.50472
• Monoisotopic Mass: 404.22122616
• SMILES: n1(nc(c2c(c1=O)cccc2)C)CC(=O)NC1CN(CCc2ccccc2)CCC1
• Canonical SMILES: O=C(Cn1nc(C)c2c(c1=O)cccc2)NC1CCCN(C1)CCc1ccccc1
• InChI: InChI=1S/C24H28N4O2/c1-18-21-11-5-6-12-22(21)24(30)28(26-18)17-23(29)25-20-10-7-14-27(16-20)15-13-19-8-3-2-4-9-19/h2-6,8-9,11-12,20H,7,10,13-17H2,1H3,(H,25,29)
• InChIKey: NMVLKTRSZUYCFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methyl-1-oxo-1,2-dihydrophthalazin-2-yl)-N-[1-(2-phenylethyl)piperidin-3-yl]acetamide
• IUPAC Traditional name: 2-(4-methyl-1-oxophthalazin-2-yl)-N-[1-(2-phenylethyl)piperidin-3-yl]acetamide
• Synonyms: 2-(4-methyl-1-oxo-2(1H)-phthalazinyl)-N-[1-(2-phenylethyl)-3-piperidinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.092533
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.37856442
• LogD (pH = 7.4): 1.3811162
• Log P: 2.4507704
• Molar Refractivity: 118.2944 cm^3
• Polarizability: 44.92567 Å^3
• Polar Surface Area: 65.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.96
• LOG S: -4.89
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 6