6-{3-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]piperidine-1-carbonyl}-2,3-dihydropyridazin-3-one

• ChemBase ID: 571550
• Molecular Formular: C24H31N5O3
• Molecular Mass: 437.53464
• Monoisotopic Mass: 437.24268988
• SMILES: c1(n[nH]c(=O)cc1)C(=O)N1CC(CCC(=O)N2CCN(Cc3ccccc3)CC2)CCC1
• Canonical SMILES: O=C(N1CCN(CC1)Cc1ccccc1)CCC1CCCN(C1)C(=O)c1ccc(=O)[nH]n1
• InChI: InChI=1S/C24H31N5O3/c30-22-10-9-21(25-26-22)24(32)29-12-4-7-20(18-29)8-11-23(31)28-15-13-27(14-16-28)17-19-5-2-1-3-6-19/h1-3,5-6,9-10,20H,4,7-8,11-18H2,(H,26,30)
• InChIKey: PGKXGKSJGALDJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{3-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]piperidine-1-carbonyl}-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 6-{3-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]piperidine-1-carbonyl}-2H-pyridazin-3-one
• Synonyms: 6-({3-[3-(4-benzyl-1-piperazinyl)-3-oxopropyl]-1-piperidinyl}carbonyl)-3(2H)-pyridazinone

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 6
• H Acceptors: 5
• H Donor: 1
• Log P: 0.43
• LOG S: -3.21
• Polar Surface Area: 89.61 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 9.697555
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.3134506
• LogD (pH = 7.4): 1.1184882
• Log P: 1.2993428
• Molar Refractivity: 123.6072 cm^3
• Polarizability: 46.93659 Å^3
• Polar Surface Area: 85.32 Å^2
• Rotatable Bonds: 6