N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-6-(3-oxopiperazin-1-yl)pyridine-3-carboxamide

• ChemBase ID: 619059
• Molecular Formular: C20H22N4O4
• Molecular Mass: 382.41308
• Monoisotopic Mass: 382.1641052
• SMILES: N1(c2ncc(C(=O)NCCC3Oc4c(OC3)cccc4)cc2)CC(=O)NCC1
• Canonical SMILES: O=C1NCCN(C1)c1ccc(cn1)C(=O)NCCC1COc2c(O1)cccc2
• InChI: InChI=1S/C20H22N4O4/c25-19-12-24(10-9-21-19)18-6-5-14(11-23-18)20(26)22-8-7-15-13-27-16-3-1-2-4-17(16)28-15/h1-6,11,15H,7-10,12-13H2,(H,21,25)(H,22,26)
• InChIKey: MNLHPZQTQJNAGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-6-(3-oxopiperazin-1-yl)pyridine-3-carboxamide
• IUPAC Traditional name: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-6-(3-oxopiperazin-1-yl)pyridine-3-carboxamide
• Synonyms: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-6-(3-oxo-1-piperazinyl)nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.394131
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.61811554
• LogD (pH = 7.4): 0.6891714
• Log P: 0.69016314
• Molar Refractivity: 103.0348 cm^3
• Polarizability: 38.88351 Å^3
• Polar Surface Area: 92.79 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.68
• LOG S: -3.94
• Polar Surface Area: 92.79 Å^2
• Rotatable Bonds: 5