ethyl 3-benzyl-1-[3-(6-oxo-1,4,5,6-tetrahydropyridazin-3-yl)propanoyl]piperidine-3-carboxylate

• ChemBase ID: 631800
• Molecular Formular: C22H29N3O4
• Molecular Mass: 399.48336
• Monoisotopic Mass: 399.21580642
• SMILES: C1(CN(C(=O)CCC2=NNC(=O)CC2)CCC1)(C(=O)OCC)Cc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)CCC1=NNC(=O)CC1)Cc1ccccc1
• InChI: InChI=1S/C22H29N3O4/c1-2-29-21(28)22(15-17-7-4-3-5-8-17)13-6-14-25(16-22)20(27)12-10-18-9-11-19(26)24-23-18/h3-5,7-8H,2,6,9-16H2,1H3,(H,24,26)
• InChIKey: UXKKHRSHLAZAEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-benzyl-1-[3-(6-oxo-1,4,5,6-tetrahydropyridazin-3-yl)propanoyl]piperidine-3-carboxylate
• IUPAC Traditional name: ethyl 3-benzyl-1-[3-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)propanoyl]piperidine-3-carboxylate
• Synonyms: ethyl 3-benzyl-1-[3-(6-oxo-1,4,5,6-tetrahydro-3-pyridazinyl)propanoyl]-3-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.884602
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9090409
• LogD (pH = 7.4): 1.9090667
• Log P: 1.9090798
• Molar Refractivity: 108.8189 cm^3
• Polarizability: 42.265995 Å^3
• Polar Surface Area: 88.07 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.96
• LOG S: -4.74
• Polar Surface Area: 88.07 Å^2
• Rotatable Bonds: 6