ethyl 1-[(1-ethyl-1H-pyrazol-4-yl)methyl]-3-[(2E)-3-phenylprop-2-en-1-yl]piperidine-3-carboxylate

• ChemBase ID: 371008
• Molecular Formular: C23H31N3O2
• Molecular Mass: 381.51114
• Monoisotopic Mass: 381.24162725
• SMILES: C1(C(=O)OCC)(CN(Cc2cn(nc2)CC)CCC1)C/C=C/c1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)Cc1cnn(c1)CC)C/C=C/c1ccccc1
• InChI: InChI=1S/C23H31N3O2/c1-3-26-18-21(16-24-26)17-25-15-9-14-23(19-25,22(27)28-4-2)13-8-12-20-10-6-5-7-11-20/h5-8,10-12,16,18H,3-4,9,13-15,17,19H2,1-2H3/b12-8+
• InChIKey: URRBDKDEXKLBGA-XYOKQWHBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-[(1-ethyl-1H-pyrazol-4-yl)methyl]-3-[(2E)-3-phenylprop-2-en-1-yl]piperidine-3-carboxylate
• IUPAC Traditional name: ethyl 1-[(1-ethylpyrazol-4-yl)methyl]-3-[(2E)-3-phenylprop-2-en-1-yl]piperidine-3-carboxylate
• Synonyms: ethyl 1-[(1-ethyl-1H-pyrazol-4-yl)methyl]-3-[(2E)-3-phenyl-2-propen-1-yl]-3-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3667893
• LogD (pH = 7.4): 3.1295917
• Log P: 4.1753335
• Molar Refractivity: 125.5139 cm^3
• Polarizability: 43.83155 Å^3
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.68
• LOG S: -4.2
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 6