3-methoxy-6-{4-[1-(piperidin-1-yl)ethyl]phenyl}pyridazine

• ChemBase ID: 447250
• Molecular Formular: C18H23N3O
• Molecular Mass: 297.39472
• Monoisotopic Mass: 297.18411237
• SMILES: n1nc(ccc1c1ccc(C(N2CCCCC2)C)cc1)OC
• Canonical SMILES: COc1ccc(nn1)c1ccc(cc1)C(N1CCCCC1)C
• InChI: InChI=1S/C18H23N3O/c1-14(21-12-4-3-5-13-21)15-6-8-16(9-7-15)17-10-11-18(22-2)20-19-17/h6-11,14H,3-5,12-13H2,1-2H3
• InChIKey: HVTDNDRXTUIAGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methoxy-6-{4-[1-(piperidin-1-yl)ethyl]phenyl}pyridazine
• IUPAC Traditional name: 3-methoxy-6-{4-[1-(piperidin-1-yl)ethyl]phenyl}pyridazine
• Synonyms: 3-methoxy-6-[4-(1-piperidin-1-ylethyl)phenyl]pyridazine

CALCULATED PROPERTIES

JChem

• Polarizability: 35.750134 Å^3
• Polar Surface Area: 38.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.04064169
• LogD (pH = 7.4): 1.2256563
• Log P: 3.4540033
• Molar Refractivity: 90.4088 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 38.25 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 0
• Log P: 3.39
• LOG S: -3.25