2-(3,6-dioxo-1,2,3,6-tetrahydropyridazin-1-yl)-N-[2-(1-methylpiperidin-3-yl)ethyl]acetamide

• ChemBase ID: 374814
• Molecular Formular: C14H22N4O3
• Molecular Mass: 294.34948
• Monoisotopic Mass: 294.16919058
• SMILES: n1([nH]c(=O)ccc1=O)CC(=O)NCCC1CN(CCC1)C
• Canonical SMILES: CN1CCCC(C1)CCNC(=O)Cn1[nH]c(=O)ccc1=O
• InChI: InChI=1S/C14H22N4O3/c1-17-8-2-3-11(9-17)6-7-15-13(20)10-18-14(21)5-4-12(19)16-18/h4-5,11H,2-3,6-10H2,1H3,(H,15,20)(H,16,19)
• InChIKey: RFZQQKAMDCFWRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,6-dioxo-1,2,3,6-tetrahydropyridazin-1-yl)-N-[2-(1-methylpiperidin-3-yl)ethyl]acetamide
• IUPAC Traditional name: 2-(3,6-dioxo-2H-pyridazin-1-yl)-N-[2-(1-methylpiperidin-3-yl)ethyl]acetamide
• Synonyms: 2-(3,6-dioxo-3,6-dihydropyridazin-1(2H)-yl)-N-[2-(1-methylpiperidin-3-yl)ethyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.554327
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -4.521328
• LogD (pH = 7.4): -3.1625266
• Log P: -1.3842852
• Molar Refractivity: 79.2217 cm^3
• Polarizability: 30.02296 Å^3
• Polar Surface Area: 81.75 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -1.04
• LOG S: -1.77
• Polar Surface Area: 87.2 Å^2
• Rotatable Bonds: 5