1-{2-[(1-benzylpiperidin-4-yl)amino]ethyl}-1,2,3,6-tetrahydropyridazine-3,6-dione

• ChemBase ID: 385084
• Molecular Formular: C18H24N4O2
• Molecular Mass: 328.40876
• Monoisotopic Mass: 328.18992603
• SMILES: n1([nH]c(=O)ccc1=O)CCNC1CCN(Cc2ccccc2)CC1
• Canonical SMILES: O=c1ccc(=O)n([nH]1)CCNC1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C18H24N4O2/c23-17-6-7-18(24)22(20-17)13-10-19-16-8-11-21(12-9-16)14-15-4-2-1-3-5-15/h1-7,16,19H,8-14H2,(H,20,23)
• InChIKey: XAPYZELFIPGKKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[(1-benzylpiperidin-4-yl)amino]ethyl}-1,2,3,6-tetrahydropyridazine-3,6-dione
• IUPAC Traditional name: 1-{2-[(1-benzylpiperidin-4-yl)amino]ethyl}-2H-pyridazine-3,6-dione
• Synonyms: 1-{2-[(1-benzylpiperidin-4-yl)amino]ethyl}-1,2-dihydropyridazine-3,6-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.975978
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -4.662573
• LogD (pH = 7.4): -2.1678598
• Log P: 0.13633709
• Molar Refractivity: 94.3362 cm^3
• Polarizability: 36.195267 Å^3
• Polar Surface Area: 64.68 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.65
• LOG S: -3.0
• Polar Surface Area: 70.13 Å^2
• Rotatable Bonds: 6