2-{2-[3-(3-methoxypropyl)piperidin-1-yl]-2-oxoethyl}-5,6-dimethyl-2,3-dihydropyridazin-3-one

• ChemBase ID: 510603
• Molecular Formular: C17H27N3O3
• Molecular Mass: 321.41458
• Monoisotopic Mass: 321.20524174
• SMILES: n1(nc(c(cc1=O)C)C)CC(=O)N1CC(CCC1)CCCOC
• Canonical SMILES: COCCCC1CCCN(C1)C(=O)Cn1nc(C)c(cc1=O)C
• InChI: InChI=1S/C17H27N3O3/c1-13-10-16(21)20(18-14(13)2)12-17(22)19-8-4-6-15(11-19)7-5-9-23-3/h10,15H,4-9,11-12H2,1-3H3
• InChIKey: VRKCVSNAJARRAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[3-(3-methoxypropyl)piperidin-1-yl]-2-oxoethyl}-5,6-dimethyl-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 2-{2-[3-(3-methoxypropyl)piperidin-1-yl]-2-oxoethyl}-5,6-dimethylpyridazin-3-one
• Synonyms: 2-{2-[3-(3-methoxypropyl)-1-piperidinyl]-2-oxoethyl}-5,6-dimethyl-3(2H)-pyridazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.612911
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.75164586
• LogD (pH = 7.4): 0.7516459
• Log P: 0.7516459
• Molar Refractivity: 89.8869 cm^3
• Polarizability: 34.198734 Å^3
• Polar Surface Area: 62.21 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.42
• LOG S: -1.9
• Polar Surface Area: 64.43 Å^2
• Rotatable Bonds: 6