3-[1-(1-methyl-6-oxo-1,4,5,6-tetrahydropyridazine-3-carbonyl)piperidin-4-yl]-N-(3-methylphenyl)propanamide

• ChemBase ID: 586772
• Molecular Formular: C21H28N4O3
• Molecular Mass: 384.47202
• Monoisotopic Mass: 384.21614078
• SMILES: N1=C(C(=O)N2CCC(CC2)CCC(=O)Nc2cc(ccc2)C)CCC(=O)N1C
• Canonical SMILES: O=C(Nc1cccc(c1)C)CCC1CCN(CC1)C(=O)C1=NN(C(=O)CC1)C
• InChI: InChI=1S/C21H28N4O3/c1-15-4-3-5-17(14-15)22-19(26)8-6-16-10-12-25(13-11-16)21(28)18-7-9-20(27)24(2)23-18/h3-5,14,16H,6-13H2,1-2H3,(H,22,26)
• InChIKey: GDMYMWWXJKMNRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(1-methyl-6-oxo-1,4,5,6-tetrahydropyridazine-3-carbonyl)piperidin-4-yl]-N-(3-methylphenyl)propanamide
• IUPAC Traditional name: 3-[1-(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)piperidin-4-yl]-N-(3-methylphenyl)propanamide
• Synonyms: 3-{1-[(1-methyl-6-oxo-1,4,5,6-tetrahydro-3-pyridazinyl)carbonyl]-4-piperidinyl}-N-(3-methylphenyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.218746
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0553842
• LogD (pH = 7.4): 2.0553842
• Log P: 2.0553842
• Molar Refractivity: 108.5511 cm^3
• Polarizability: 40.777058 Å^3
• Polar Surface Area: 82.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.53
• LOG S: -5.87
• Polar Surface Area: 82.08 Å^2
• Rotatable Bonds: 5