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

• ChemBase ID: 571833
• Molecular Formular: C24H28N4O2
• Molecular Mass: 404.50472
• Monoisotopic Mass: 404.22122616
• SMILES: c1(n[nH]c(=O)c2c1cccc2)C(=O)N(CC1CCN(CC1)C)CCc1ccccc1
• Canonical SMILES: CN1CCC(CC1)CN(C(=O)c1n[nH]c(=O)c2c1cccc2)CCc1ccccc1
• InChI: InChI=1S/C24H28N4O2/c1-27-14-11-19(12-15-27)17-28(16-13-18-7-3-2-4-8-18)24(30)22-20-9-5-6-10-21(20)23(29)26-25-22/h2-10,19H,11-17H2,1H3,(H,26,29)
• InChIKey: NAQJLGAGLFPBCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.815609
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.24110334
• LogD (pH = 7.4): 1.3734233
• Log P: 2.8433692
• Molar Refractivity: 119.0435 cm^3
• Polarizability: 44.99682 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: 2.1
• LOG S: -4.09
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 6