4-oxo-N-[1-(2-phenylethyl)piperidin-3-yl]-3,4-dihydrophthalazine-1-carboxamide

• ChemBase ID: 356977
• Molecular Formular: C22H24N4O2
• Molecular Mass: 376.45156
• Monoisotopic Mass: 376.18992603
• SMILES: c1(n[nH]c(=O)c2c1cccc2)C(=O)NC1CN(CCc2ccccc2)CCC1
• Canonical SMILES: O=C(c1n[nH]c(=O)c2c1cccc2)NC1CCCN(C1)CCc1ccccc1
• InChI: InChI=1S/C22H24N4O2/c27-21-19-11-5-4-10-18(19)20(24-25-21)22(28)23-17-9-6-13-26(15-17)14-12-16-7-2-1-3-8-16/h1-5,7-8,10-11,17H,6,9,12-15H2,(H,23,28)(H,25,27)
• InChIKey: JSJPVVISGLZBOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-oxo-N-[1-(2-phenylethyl)piperidin-3-yl]-3,4-dihydrophthalazine-1-carboxamide
• IUPAC Traditional name: 4-oxo-N-[1-(2-phenylethyl)piperidin-3-yl]-3H-phthalazine-1-carboxamide
• Synonyms: 4-oxo-N-[1-(2-phenylethyl)-3-piperidinyl]-3,4-dihydro-1-phthalazinecarboxamide

CALCULATED PROPERTIES

JChem

• Polarizability: 41.23649 Å^3
• Polar Surface Area: 73.8 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 10.811942
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.013938392
• LogD (pH = 7.4): 1.7573681
• Log P: 2.7087052
• Molar Refractivity: 109.108 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 2
• Log P: 2.73
• LOG S: -4.68