ethyl 1-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-[(2E)-3-phenylprop-2-en-1-yl]piperidine-3-carboxylate

• ChemBase ID: 559681
• Molecular Formular: C23H31N3O2
• Molecular Mass: 381.51114
• Monoisotopic Mass: 381.24162725
• SMILES: c1(c(n(nc1)C)C)CN1CC(C(=O)OCC)(C/C=C/c2ccccc2)CCC1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)Cc1cnn(c1C)C)C/C=C/c1ccccc1
• InChI: InChI=1S/C23H31N3O2/c1-4-28-22(27)23(13-8-12-20-10-6-5-7-11-20)14-9-15-26(18-23)17-21-16-24-25(3)19(21)2/h5-8,10-12,16H,4,9,13-15,17-18H2,1-3H3/b12-8+
• InChIKey: DMHRLNLWFHSVMF-XYOKQWHBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-[(2E)-3-phenylprop-2-en-1-yl]piperidine-3-carboxylate
• IUPAC Traditional name: ethyl 1-[(1,5-dimethylpyrazol-4-yl)methyl]-3-[(2E)-3-phenylprop-2-en-1-yl]piperidine-3-carboxylate
• Synonyms: ethyl 1-[(1,5-dimethyl-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): 0.99791574
• LogD (pH = 7.4): 2.7054846
• Log P: 4.018087
• Molar Refractivity: 125.915 cm^3
• Polarizability: 43.75172 Å^3
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.37
• LOG S: -4.36
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 6