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

• ChemBase ID: 703182
• Molecular Formular: C20H27N3
• Molecular Mass: 309.44848
• Monoisotopic Mass: 309.22049788
• SMILES: n1[nH]c(cc1C(C)C)C1CCN(CC1)C/C=C/c1ccccc1
• Canonical SMILES: CC(c1cc([nH]n1)C1CCN(CC1)C/C=C/c1ccccc1)C
• InChI: InChI=1S/C20H27N3/c1-16(2)19-15-20(22-21-19)18-10-13-23(14-11-18)12-6-9-17-7-4-3-5-8-17/h3-9,15-16,18H,10-14H2,1-2H3,(H,21,22)/b9-6+
• InChIKey: HCSRKSWJJPMVSN-RMKNXTFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2E)-3-phenylprop-2-en-1-yl]-4-[3-(propan-2-yl)-1H-pyrazol-5-yl]piperidine
• IUPAC Traditional name: 4-(5-isopropyl-2H-pyrazol-3-yl)-1-[(2E)-3-phenylprop-2-en-1-yl]piperidine
• Synonyms: 4-(3-isopropyl-1H-pyrazol-5-yl)-1-[(2E)-3-phenylprop-2-en-1-yl]piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.0339365
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4017375
• LogD (pH = 7.4): 3.145019
• Log P: 4.316871
• Molar Refractivity: 99.1397 cm^3
• Polarizability: 37.50953 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: 3.99
• LOG S: -3.86
• Polar Surface Area: 31.92 Å^2
• Rotatable Bonds: 5