N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[1-(1-methyl-6-oxo-1,4,5,6-tetrahydropyridazine-3-carbonyl)piperidin-4-yl]propanamide

• ChemBase ID: 379741
• Molecular Formular: C22H28N4O5
• Molecular Mass: 428.48152
• Monoisotopic Mass: 428.20597002
• SMILES: N1=C(C(=O)N2CCC(CC2)CCC(=O)Nc2cc3c(OCCO3)cc2)CCC(=O)N1C
• Canonical SMILES: O=C(Nc1ccc2c(c1)OCCO2)CCC1CCN(CC1)C(=O)C1=NN(C(=O)CC1)C
• InChI: InChI=1S/C22H28N4O5/c1-25-21(28)7-4-17(24-25)22(29)26-10-8-15(9-11-26)2-6-20(27)23-16-3-5-18-19(14-16)31-13-12-30-18/h3,5,14-15H,2,4,6-13H2,1H3,(H,23,27)
• InChIKey: PXWNOAUCTDSVHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[1-(1-methyl-6-oxo-1,4,5,6-tetrahydropyridazine-3-carbonyl)piperidin-4-yl]propanamide
• IUPAC Traditional name: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[1-(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)piperidin-4-yl]propanamide
• Synonyms: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-{1-[(1-methyl-6-oxo-1,4,5,6-tetrahydro-3-pyridazinyl)carbonyl]-4-piperidinyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.302238
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.0550952
• LogD (pH = 7.4): 1.0550953
• Log P: 1.0550953
• Molar Refractivity: 114.4673 cm^3
• Polarizability: 43.37763 Å^3
• Polar Surface Area: 100.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.04
• LOG S: -5.44
• Polar Surface Area: 100.54 Å^2
• Rotatable Bonds: 5