3-phenyl-6-[3-(pyridin-2-ylmethoxy)piperidin-1-yl]pyridazine

• ChemBase ID: 673228
• Molecular Formular: C21H22N4O
• Molecular Mass: 346.42558
• Monoisotopic Mass: 346.17936134
• SMILES: N1(c2nnc(cc2)c2ccccc2)CC(OCc2ncccc2)CCC1
• Canonical SMILES: c1ccc(nc1)COC1CCCN(C1)c1ccc(nn1)c1ccccc1
• InChI: InChI=1S/C21H22N4O/c1-2-7-17(8-3-1)20-11-12-21(24-23-20)25-14-6-10-19(15-25)26-16-18-9-4-5-13-22-18/h1-5,7-9,11-13,19H,6,10,14-16H2
• InChIKey: MNDLKHJJLUWLAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-phenyl-6-[3-(pyridin-2-ylmethoxy)piperidin-1-yl]pyridazine
• IUPAC Traditional name: 3-phenyl-6-[3-(pyridin-2-ylmethoxy)piperidin-1-yl]pyridazine
• Synonyms: 3-phenyl-6-[3-(2-pyridinylmethoxy)-1-piperidinyl]pyridazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.5046842
• LogD (pH = 7.4): 3.51807
• Log P: 3.5182421
• Molar Refractivity: 103.4589 cm^3
• Polarizability: 40.367363 Å^3
• Polar Surface Area: 51.14 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.33
• LOG S: -2.42
• Polar Surface Area: 51.14 Å^2
• Rotatable Bonds: 5