N-(3-methoxyphenyl)-3-[1-(pyridazine-4-carbonyl)piperidin-4-yl]propanamide

• ChemBase ID: 556505
• Molecular Formular: C20H24N4O3
• Molecular Mass: 368.42956
• Monoisotopic Mass: 368.18484065
• SMILES: C(=O)(N1CCC(CC1)CCC(=O)Nc1cc(OC)ccc1)c1cnncc1
• Canonical SMILES: COc1cccc(c1)NC(=O)CCC1CCN(CC1)C(=O)c1ccnnc1
• InChI: InChI=1S/C20H24N4O3/c1-27-18-4-2-3-17(13-18)23-19(25)6-5-15-8-11-24(12-9-15)20(26)16-7-10-21-22-14-16/h2-4,7,10,13-15H,5-6,8-9,11-12H2,1H3,(H,23,25)
• InChIKey: YJTWWDHKIOPGHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-methoxyphenyl)-3-[1-(pyridazine-4-carbonyl)piperidin-4-yl]propanamide
• IUPAC Traditional name: N-(3-methoxyphenyl)-3-[1-(pyridazine-4-carbonyl)piperidin-4-yl]propanamide
• Synonyms: N-(3-methoxyphenyl)-3-[1-(pyridazin-4-ylcarbonyl)piperidin-4-yl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.785154
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.0567007
• LogD (pH = 7.4): 1.056707
• Log P: 1.0567073
• Molar Refractivity: 104.9347 cm^3
• Polarizability: 38.710754 Å^3
• Polar Surface Area: 84.42 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: -0.05
• LOG S: -3.15
• Polar Surface Area: 84.42 Å^2
• Rotatable Bonds: 6