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

• ChemBase ID: 567964
• Molecular Formular: C20H27N3
• Molecular Mass: 309.44848
• Monoisotopic Mass: 309.22049788
• SMILES: c1(c(cn[nH]1)CC)C1CN(C/C(=C/c2ccccc2)/C)CCC1
• Canonical SMILES: CCc1cn[nH]c1C1CCCN(C1)C/C(=C/c1ccccc1)/C
• InChI: InChI=1S/C20H27N3/c1-3-18-13-21-22-20(18)19-10-7-11-23(15-19)14-16(2)12-17-8-5-4-6-9-17/h4-6,8-9,12-13,19H,3,7,10-11,14-15H2,1-2H3,(H,21,22)/b16-12+
• InChIKey: SXSJAHLYLRQMLU-FOWTUZBSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-ethyl-1H-pyrazol-5-yl)-1-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]piperidine
• IUPAC Traditional name: 3-(4-ethyl-2H-pyrazol-3-yl)-1-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]piperidine
• Synonyms: 3-(4-ethyl-1H-pyrazol-5-yl)-1-[(2E)-2-methyl-3-phenyl-2-propen-1-yl]piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.42481
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0457482
• LogD (pH = 7.4): 2.6891031
• Log P: 4.184887
• Molar Refractivity: 99.1722 cm^3
• Polarizability: 37.511627 Å^3
• Polar Surface Area: 31.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.15
• LOG S: -4.42
• Polar Surface Area: 31.92 Å^2
• Rotatable Bonds: 4