3-[4-(4-methoxyphenyl)-3,3-dimethylpiperazine-1-carbonyl]pyridazine

• ChemBase ID: 472086
• Molecular Formular: C18H22N4O2
• Molecular Mass: 326.39288
• Monoisotopic Mass: 326.17427596
• SMILES: N1(C(=O)c2nnccc2)CC(N(CC1)c1ccc(cc1)OC)(C)C
• Canonical SMILES: COc1ccc(cc1)N1CCN(CC1(C)C)C(=O)c1cccnn1
• InChI: InChI=1S/C18H22N4O2/c1-18(2)13-21(17(23)16-5-4-10-19-20-16)11-12-22(18)14-6-8-15(24-3)9-7-14/h4-10H,11-13H2,1-3H3
• InChIKey: SHCBUFHTRMGBCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(4-methoxyphenyl)-3,3-dimethylpiperazine-1-carbonyl]pyridazine
• IUPAC Traditional name: 3-[4-(4-methoxyphenyl)-3,3-dimethylpiperazine-1-carbonyl]pyridazine
• Synonyms: 3-{[4-(4-methoxyphenyl)-3,3-dimethyl-1-piperazinyl]carbonyl}pyridazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.7236162
• LogD (pH = 7.4): 1.7371906
• Log P: 1.7373664
• Molar Refractivity: 94.333 cm^3
• Polarizability: 34.961353 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.43
• LOG S: -1.95
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 3