ethyl 1-(4-oxo-3,4-dihydrophthalazine-1-carbonyl)-3-[(2E)-3-phenylprop-2-en-1-yl]piperidine-3-carboxylate

• ChemBase ID: 560565
• Molecular Formular: C26H27N3O4
• Molecular Mass: 445.51028
• Monoisotopic Mass: 445.20015636
• SMILES: c1(n[nH]c(=O)c2c1cccc2)C(=O)N1CC(C(=O)OCC)(C/C=C/c2ccccc2)CCC1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)c1n[nH]c(=O)c2c1cccc2)C/C=C/c1ccccc1
• InChI: InChI=1S/C26H27N3O4/c1-2-33-25(32)26(15-8-12-19-10-4-3-5-11-19)16-9-17-29(18-26)24(31)22-20-13-6-7-14-21(20)23(30)28-27-22/h3-8,10-14H,2,9,15-18H2,1H3,(H,28,30)/b12-8+
• InChIKey: XUMGPXSFRLQSTP-XYOKQWHBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-(4-oxo-3,4-dihydrophthalazine-1-carbonyl)-3-[(2E)-3-phenylprop-2-en-1-yl]piperidine-3-carboxylate
• IUPAC Traditional name: ethyl 1-(4-oxo-3H-phthalazine-1-carbonyl)-3-[(2E)-3-phenylprop-2-en-1-yl]piperidine-3-carboxylate
• Synonyms: ethyl 1-[(4-oxo-3,4-dihydro-1-phthalazinyl)carbonyl]-3-[(2E)-3-phenyl-2-propen-1-yl]-3-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.809563
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.9110587
• LogD (pH = 7.4): 3.9109106
• Log P: 3.9110606
• Molar Refractivity: 126.668 cm^3
• Polarizability: 47.755863 Å^3
• Polar Surface Area: 88.07 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.58
• LOG S: -4.14
• Polar Surface Area: 92.36 Å^2
• Rotatable Bonds: 5