ethyl 1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-3-[(2E)-3-phenylprop-2-en-1-yl]piperidine-3-carboxylate

• ChemBase ID: 497589
• Molecular Formular: C24H29N3O3
• Molecular Mass: 407.50536
• Monoisotopic Mass: 407.2208918
• SMILES: c1(n[nH]c2c1CCC2)C(=O)N1CC(C(=O)OCC)(C/C=C/c2ccccc2)CCC1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)c1n[nH]c2c1CCC2)C/C=C/c1ccccc1
• InChI: InChI=1S/C24H29N3O3/c1-2-30-23(29)24(14-7-11-18-9-4-3-5-10-18)15-8-16-27(17-24)22(28)21-19-12-6-13-20(19)25-26-21/h3-5,7,9-11H,2,6,8,12-17H2,1H3,(H,25,26)/b11-7+
• InChIKey: KDRFPIFNUWHHPG-YRNVUSSQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-3-[(2E)-3-phenylprop-2-en-1-yl]piperidine-3-carboxylate
• IUPAC Traditional name: ethyl 1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-3-[(2E)-3-phenylprop-2-en-1-yl]piperidine-3-carboxylate
• Synonyms: ethyl 3-[(2E)-3-phenyl-2-propen-1-yl]-1-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylcarbonyl)-3-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.9433365
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.2090707
• LogD (pH = 7.4): 4.2090745
• Log P: 4.2090745
• Molar Refractivity: 118.4191 cm^3
• Polarizability: 44.33968 Å^3
• Polar Surface Area: 75.29 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.15
• LOG S: -5.43
• Polar Surface Area: 75.29 Å^2
• Rotatable Bonds: 5