1-(2-{[6-(2-methoxyphenyl)pyridazin-3-yl]amino}ethyl)piperidin-4-ol

• ChemBase ID: 832644
• Molecular Formular: C18H24N4O2
• Molecular Mass: 328.40876
• Monoisotopic Mass: 328.18992603
• SMILES: n1nc(NCCN2CCC(CC2)O)ccc1c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1c1ccc(nn1)NCCN1CCC(CC1)O
• InChI: InChI=1S/C18H24N4O2/c1-24-17-5-3-2-4-15(17)16-6-7-18(21-20-16)19-10-13-22-11-8-14(23)9-12-22/h2-7,14,23H,8-13H2,1H3,(H,19,21)
• InChIKey: DYRNMEYSAAEZNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-{[6-(2-methoxyphenyl)pyridazin-3-yl]amino}ethyl)piperidin-4-ol
• IUPAC Traditional name: 1-(2-{[6-(2-methoxyphenyl)pyridazin-3-yl]amino}ethyl)piperidin-4-ol
• Synonyms: 1-(2-{[6-(2-methoxyphenyl)pyridazin-3-yl]amino}ethyl)piperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.179007
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.4062626
• LogD (pH = 7.4): 0.35753515
• Log P: 1.0551476
• Molar Refractivity: 97.2425 cm^3
• Polarizability: 37.466377 Å^3
• Polar Surface Area: 70.51 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.85
• LOG S: -1.31
• Polar Surface Area: 70.51 Å^2
• Rotatable Bonds: 6