6-{3-[3-(4-methoxy-2-methylbenzoyl)piperidin-1-yl]-3-oxopropyl}-2,3,4,5-tetrahydropyridazin-3-one

• ChemBase ID: 712823
• Molecular Formular: C21H27N3O4
• Molecular Mass: 385.45678
• Monoisotopic Mass: 385.20015636
• SMILES: N1(C(=O)CCC2=NNC(=O)CC2)CC(C(=O)c2c(cc(cc2)OC)C)CCC1
• Canonical SMILES: COc1ccc(c(c1)C)C(=O)C1CCCN(C1)C(=O)CCC1=NNC(=O)CC1
• InChI: InChI=1S/C21H27N3O4/c1-14-12-17(28-2)7-8-18(14)21(27)15-4-3-11-24(13-15)20(26)10-6-16-5-9-19(25)23-22-16/h7-8,12,15H,3-6,9-11,13H2,1-2H3,(H,23,25)
• InChIKey: GKKJWUFVZJJFPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{3-[3-(4-methoxy-2-methylbenzoyl)piperidin-1-yl]-3-oxopropyl}-2,3,4,5-tetrahydropyridazin-3-one
• IUPAC Traditional name: 6-{3-[3-(4-methoxy-2-methylbenzoyl)piperidin-1-yl]-3-oxopropyl}-4,5-dihydro-2H-pyridazin-3-one
• Synonyms: 6-{3-[3-(4-methoxy-2-methylbenzoyl)-1-piperidinyl]-3-oxopropyl}-4,5-dihydro-3(2H)-pyridazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.884595
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.3819413
• LogD (pH = 7.4): 1.3819668
• Log P: 1.38198
• Molar Refractivity: 105.4257 cm^3
• Polarizability: 40.319206 Å^3
• Polar Surface Area: 88.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.37
• LOG S: -4.06
• Polar Surface Area: 88.07 Å^2
• Rotatable Bonds: 5