3-chloro-6-[4-(piperidine-1-carbonyl)piperidin-1-yl]pyridazine

• ChemBase ID: 35943
• Molecular Formular: C15H21ClN4O
• Molecular Mass: 308.80644
• Monoisotopic Mass: 308.14038899
• SMILES: c1cc(nnc1Cl)N1CCC(CC1)C(=O)N1CCCCC1
• Canonical SMILES: O=C(N1CCCCC1)C1CCN(CC1)c1ccc(nn1)Cl
• InChI: InChI=1S/C15H21ClN4O/c16-13-4-5-14(18-17-13)19-10-6-12(7-11-19)15(21)20-8-2-1-3-9-20/h4-5,12H,1-3,6-11H2
• InChIKey: NPBZDUYDQGLKND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-6-[4-(piperidine-1-carbonyl)piperidin-1-yl]pyridazine
• IUPAC Traditional name: 3-chloro-6-[4-(piperidine-1-carbonyl)piperidin-1-yl]pyridazine
• Synonyms: 3-Chloro-6-[4-(piperidin-1-ylcarbonyl)piperidin-1-yl]pyridazine

Database IDs

• MDL Number: MFCD12027416
• PubChem SID: 160999250
• PubChem CID: 25219827

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.8662183
• LogD (pH = 7.4): 1.8664105
• Log P: 1.866413
• Molar Refractivity: 86.5121 cm^3
• Polarizability: 31.662685 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false