3-butanamido-N-[1-(6-chloropyridazin-3-yl)piperidin-4-yl]benzamide

• ChemBase ID: 460170
• Molecular Formular: C20H24ClN5O2
• Molecular Mass: 401.88986
• Monoisotopic Mass: 401.16185271
• SMILES: N1(c2nnc(cc2)Cl)CCC(NC(=O)c2cc(NC(=O)CCC)ccc2)CC1
• Canonical SMILES: CCCC(=O)Nc1cccc(c1)C(=O)NC1CCN(CC1)c1ccc(nn1)Cl
• InChI: InChI=1S/C20H24ClN5O2/c1-2-4-19(27)22-16-6-3-5-14(13-16)20(28)23-15-9-11-26(12-10-15)18-8-7-17(21)24-25-18/h3,5-8,13,15H,2,4,9-12H2,1H3,(H,22,27)(H,23,28)
• InChIKey: DOGWRGQHKROLJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-butanamido-N-[1-(6-chloropyridazin-3-yl)piperidin-4-yl]benzamide
• IUPAC Traditional name: 3-butanamido-N-[1-(6-chloropyridazin-3-yl)piperidin-4-yl]benzamide
• Synonyms: 3-(butyrylamino)-N-[1-(6-chloropyridazin-3-yl)piperidin-4-yl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.783386
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.5693495
• LogD (pH = 7.4): 2.5695379
• Log P: 2.5695405
• Molar Refractivity: 113.9596 cm^3
• Polarizability: 41.126877 Å^3
• Polar Surface Area: 87.22 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.14
• LOG S: -3.96
• Polar Surface Area: 87.22 Å^2
• Rotatable Bonds: 6