1-[1-(pyridazine-3-carbonyl)piperidin-4-yl]-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide

• ChemBase ID: 657899
• Molecular Formular: C22H28N6O2
• Molecular Mass: 408.49672
• Monoisotopic Mass: 408.22737417
• SMILES: C(=O)(N1CCC(N2CC(C(=O)NCc3ncccc3)CCC2)CC1)c1nnccc1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(=O)c1cccnn1)NCc1ccccn1
• InChI: InChI=1S/C22H28N6O2/c29-21(24-15-18-6-1-2-10-23-18)17-5-4-12-28(16-17)19-8-13-27(14-9-19)22(30)20-7-3-11-25-26-20/h1-3,6-7,10-11,17,19H,4-5,8-9,12-16H2,(H,24,29)
• InChIKey: ZQGLAZOMAJHZLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(pyridazine-3-carbonyl)piperidin-4-yl]-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
• IUPAC Traditional name: 1-[1-(pyridazine-3-carbonyl)piperidin-4-yl]-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
• Synonyms: 1'-(pyridazin-3-ylcarbonyl)-N-(pyridin-2-ylmethyl)-1,4'-bipiperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.076248
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -3.642575
• LogD (pH = 7.4): -2.2518578
• Log P: -0.27952355
• Molar Refractivity: 114.5956 cm^3
• Polarizability: 43.46793 Å^3
• Polar Surface Area: 91.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -1.45
• LOG S: -0.95
• Polar Surface Area: 91.32 Å^2
• Rotatable Bonds: 5