3-[4-(1-methylpiperidin-4-yl)piperidine-1-carbonyl]pyridazine

• ChemBase ID: 548430
• Molecular Formular: C16H24N4O
• Molecular Mass: 288.38796
• Monoisotopic Mass: 288.19501141
• SMILES: C(=O)(N1CCC(C2CCN(CC2)C)CC1)c1nnccc1
• Canonical SMILES: CN1CCC(CC1)C1CCN(CC1)C(=O)c1cccnn1
• InChI: InChI=1S/C16H24N4O/c1-19-9-4-13(5-10-19)14-6-11-20(12-7-14)16(21)15-3-2-8-17-18-15/h2-3,8,13-14H,4-7,9-12H2,1H3
• InChIKey: SZONTWXBUKYFQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(1-methylpiperidin-4-yl)piperidine-1-carbonyl]pyridazine
• IUPAC Traditional name: 3-[4-(1-methylpiperidin-4-yl)piperidine-1-carbonyl]pyridazine
• Synonyms: 1-methyl-1'-(3-pyridazinylcarbonyl)-4,4'-bipiperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.7252955
• LogD (pH = 7.4): -1.2481059
• Log P: 0.57172287
• Molar Refractivity: 84.6293 cm^3
• Polarizability: 31.711267 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: -0.12
• LOG S: -2.51
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 2