3-(6-oxo-1,4,5,6-tetrahydropyridazin-3-yl)-N-[1-(2-phenylethyl)piperidin-3-yl]propanamide

• ChemBase ID: 502780
• Molecular Formular: C20H28N4O2
• Molecular Mass: 356.46192
• Monoisotopic Mass: 356.22122616
• SMILES: N1=C(CCC(=O)NC2CN(CCc3ccccc3)CCC2)CCC(=O)N1
• Canonical SMILES: O=C(NC1CCCN(C1)CCc1ccccc1)CCC1=NNC(=O)CC1
• InChI: InChI=1S/C20H28N4O2/c25-19(10-8-17-9-11-20(26)23-22-17)21-18-7-4-13-24(15-18)14-12-16-5-2-1-3-6-16/h1-3,5-6,18H,4,7-15H2,(H,21,25)(H,23,26)
• InChIKey: CCKLCDGERIFEOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(6-oxo-1,4,5,6-tetrahydropyridazin-3-yl)-N-[1-(2-phenylethyl)piperidin-3-yl]propanamide
• IUPAC Traditional name: 3-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)-N-[1-(2-phenylethyl)piperidin-3-yl]propanamide
• Synonyms: 3-(6-oxo-1,4,5,6-tetrahydro-3-pyridazinyl)-N-[1-(2-phenylethyl)-3-piperidinyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.884707
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.5347965
• LogD (pH = 7.4): 0.22120205
• Log P: 1.31664
• Molar Refractivity: 101.5775 cm^3
• Polarizability: 39.24698 Å^3
• Polar Surface Area: 73.8 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.21
• LOG S: -3.61
• Polar Surface Area: 73.8 Å^2
• Rotatable Bonds: 7