4-[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidine-1-carbonyl]-1,2-dihydrophthalazin-1-one

• ChemBase ID: 335041
• Molecular Formular: C27H23N3O3
• Molecular Mass: 437.48982
• Monoisotopic Mass: 437.17394161
• SMILES: c1(n[nH]c(=O)c2c1cccc2)C(=O)N1CC(C(=O)c2c3c4c(cc2)CCc4ccc3)CCC1
• Canonical SMILES: O=C(c1ccc2c3c1cccc3CC2)C1CCCN(C1)C(=O)c1n[nH]c(=O)c2c1cccc2
• InChI: InChI=1S/C27H23N3O3/c31-25(21-13-12-17-11-10-16-5-3-9-19(21)23(16)17)18-6-4-14-30(15-18)27(33)24-20-7-1-2-8-22(20)26(32)29-28-24/h1-3,5,7-9,12-13,18H,4,6,10-11,14-15H2,(H,29,32)
• InChIKey: NDCXDWQQDDIIRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidine-1-carbonyl]-1,2-dihydrophthalazin-1-one
• IUPAC Traditional name: 4-[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidine-1-carbonyl]-2H-phthalazin-1-one
• Synonyms: 4-{[3-(1,2-dihydro-5-acenaphthylenylcarbonyl)-1-piperidinyl]carbonyl}-1(2H)-phthalazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.809573
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.9708867
• LogD (pH = 7.4): 3.9707386
• Log P: 3.9708886
• Molar Refractivity: 126.1822 cm^3
• Polarizability: 48.30116 Å^3
• Polar Surface Area: 78.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.31
• LOG S: -5.92
• Polar Surface Area: 83.13 Å^2
• Rotatable Bonds: 3