6-[3-(4-chlorobenzoyl)piperidine-1-carbonyl]-2-methyl-2,3-dihydropyridazin-3-one

• ChemBase ID: 380892
• Molecular Formular: C18H18ClN3O3
• Molecular Mass: 359.80682
• Monoisotopic Mass: 359.10366913
• SMILES: c1(nn(c(=O)cc1)C)C(=O)N1CC(C(=O)c2ccc(cc2)Cl)CCC1
• Canonical SMILES: Clc1ccc(cc1)C(=O)C1CCCN(C1)C(=O)c1ccc(=O)n(n1)C
• InChI: InChI=1S/C18H18ClN3O3/c1-21-16(23)9-8-15(20-21)18(25)22-10-2-3-13(11-22)17(24)12-4-6-14(19)7-5-12/h4-9,13H,2-3,10-11H2,1H3
• InChIKey: QGLVIQFXSPHAFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[3-(4-chlorobenzoyl)piperidine-1-carbonyl]-2-methyl-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 6-[3-(4-chlorobenzoyl)piperidine-1-carbonyl]-2-methylpyridazin-3-one
• Synonyms: 6-{[3-(4-chlorobenzoyl)-1-piperidinyl]carbonyl}-2-methyl-3(2H)-pyridazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.346277
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.1140838
• LogD (pH = 7.4): 2.114084
• Log P: 2.114084
• Molar Refractivity: 95.5944 cm^3
• Polarizability: 35.8494 Å^3
• Polar Surface Area: 70.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.09
• LOG S: -4.05
• Polar Surface Area: 72.27 Å^2
• Rotatable Bonds: 3