N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)piperidin-4-yl]methyl}-3,4-dihydro-2H-1-benzopyran-2-carboxamide

• ChemBase ID: 637910
• Molecular Formular: C21H26N4O3
• Molecular Mass: 382.45614
• Monoisotopic Mass: 382.20049071
• SMILES: c1c(=O)n(ncc1N1CCC(CNC(=O)C2Oc3c(CC2)cccc3)CC1)C
• Canonical SMILES: O=C(C1CCc2c(O1)cccc2)NCC1CCN(CC1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C21H26N4O3/c1-24-20(26)12-17(14-23-24)25-10-8-15(9-11-25)13-22-21(27)19-7-6-16-4-2-3-5-18(16)28-19/h2-5,12,14-15,19H,6-11,13H2,1H3,(H,22,27)
• InChIKey: AYVVOIHEQHONCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)piperidin-4-yl]methyl}-3,4-dihydro-2H-1-benzopyran-2-carboxamide
• IUPAC Traditional name: N-{[1-(1-methyl-6-oxopyridazin-4-yl)piperidin-4-yl]methyl}-3,4-dihydro-2H-1-benzopyran-2-carboxamide
• Synonyms: N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)piperidin-4-yl]methyl}chromane-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.954887
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.3062673
• LogD (pH = 7.4): 1.3062686
• Log P: 1.3062686
• Molar Refractivity: 107.8134 cm^3
• Polarizability: 40.49461 Å^3
• Polar Surface Area: 74.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.73
• LOG S: -3.46
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 4