1-(2-{[1-(4-methoxyphenyl)piperidin-4-yl]amino}ethyl)-1,2,3,6-tetrahydropyridazine-3,6-dione

• ChemBase ID: 414011
• Molecular Formular: C18H24N4O3
• Molecular Mass: 344.40816
• Monoisotopic Mass: 344.18484065
• SMILES: n1([nH]c(=O)ccc1=O)CCNC1CCN(c2ccc(cc2)OC)CC1
• Canonical SMILES: COc1ccc(cc1)N1CCC(CC1)NCCn1[nH]c(=O)ccc1=O
• InChI: InChI=1S/C18H24N4O3/c1-25-16-4-2-15(3-5-16)21-11-8-14(9-12-21)19-10-13-22-18(24)7-6-17(23)20-22/h2-7,14,19H,8-13H2,1H3,(H,20,23)
• InChIKey: VGKWKCQDPMNGQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-{[1-(4-methoxyphenyl)piperidin-4-yl]amino}ethyl)-1,2,3,6-tetrahydropyridazine-3,6-dione
• IUPAC Traditional name: 1-(2-{[1-(4-methoxyphenyl)piperidin-4-yl]amino}ethyl)-2H-pyridazine-3,6-dione
• Synonyms: 1-(2-{[1-(4-methoxyphenyl)piperidin-4-yl]amino}ethyl)-1,2-dihydropyridazine-3,6-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.821781
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.787493
• LogD (pH = 7.4): -1.5207196
• Log P: 0.2492578
• Molar Refractivity: 96.6853 cm^3
• Polarizability: 36.501766 Å^3
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.0
• LOG S: -3.42
• Polar Surface Area: 79.36 Å^2
• Rotatable Bonds: 6