ethyl 1-[3-(6-oxo-1,4,5,6-tetrahydropyridazin-3-yl)propanoyl]-3-(2-phenylethyl)piperidine-3-carboxylate

• ChemBase ID: 663288
• Molecular Formular: C23H31N3O4
• Molecular Mass: 413.50994
• Monoisotopic Mass: 413.23145649
• SMILES: C1(CN(C(=O)CCC2=NNC(=O)CC2)CCC1)(C(=O)OCC)CCc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)CCC1=NNC(=O)CC1)CCc1ccccc1
• InChI: InChI=1S/C23H31N3O4/c1-2-30-22(29)23(15-13-18-7-4-3-5-8-18)14-6-16-26(17-23)21(28)12-10-19-9-11-20(27)25-24-19/h3-5,7-8H,2,6,9-17H2,1H3,(H,25,27)
• InChIKey: WTVNCVXYBAAVAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-[3-(6-oxo-1,4,5,6-tetrahydropyridazin-3-yl)propanoyl]-3-(2-phenylethyl)piperidine-3-carboxylate
• IUPAC Traditional name: ethyl 1-[3-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)propanoyl]-3-(2-phenylethyl)piperidine-3-carboxylate
• Synonyms: ethyl 1-[3-(6-oxo-1,4,5,6-tetrahydro-3-pyridazinyl)propanoyl]-3-(2-phenylethyl)-3-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.884602
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.353602
• LogD (pH = 7.4): 2.3536353
• Log P: 2.3536484
• Molar Refractivity: 113.4199 cm^3
• Polarizability: 44.103146 Å^3
• Polar Surface Area: 88.07 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.33
• LOG S: -5.11
• Polar Surface Area: 88.07 Å^2
• Rotatable Bonds: 7