N-[(2-fluorophenyl)methyl]-3-{1-[3-(6-oxo-1,4,5,6-tetrahydropyridazin-3-yl)propanoyl]piperidin-3-yl}propanamide

• ChemBase ID: 443517
• Molecular Formular: C22H29FN4O3
• Molecular Mass: 416.4890632
• Monoisotopic Mass: 416.22236903
• SMILES: N1(C(=O)CCC2=NNC(=O)CC2)CC(CCC(=O)NCc2c(F)cccc2)CCC1
• Canonical SMILES: O=C(NCc1ccccc1F)CCC1CCCN(C1)C(=O)CCC1=NNC(=O)CC1
• InChI: InChI=1S/C22H29FN4O3/c23-19-6-2-1-5-17(19)14-24-20(28)10-7-16-4-3-13-27(15-16)22(30)12-9-18-8-11-21(29)26-25-18/h1-2,5-6,16H,3-4,7-15H2,(H,24,28)(H,26,29)
• InChIKey: YQMWCVLUITYCKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.884264
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1110092
• LogD (pH = 7.4): 1.1111017
• Log P: 1.1111157
• Molar Refractivity: 110.9052 cm^3
• Polarizability: 42.402763 Å^3
• Polar Surface Area: 90.87 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.24
• LOG S: -4.77
• Polar Surface Area: 90.87 Å^2
• Rotatable Bonds: 8