2-{1-cyclopentyl-4-[(2E)-3-phenylprop-2-en-1-yl]piperazin-2-yl}ethan-1-ol

• ChemBase ID: 859266
• Molecular Formular: C20H30N2O
• Molecular Mass: 314.465
• Monoisotopic Mass: 314.23581359
• SMILES: N1(C(CN(CC1)C/C=C/c1ccccc1)CCO)C1CCCC1
• Canonical SMILES: OCCC1CN(C/C=C/c2ccccc2)CCN1C1CCCC1
• InChI: InChI=1S/C20H30N2O/c23-16-12-20-17-21(13-6-9-18-7-2-1-3-8-18)14-15-22(20)19-10-4-5-11-19/h1-3,6-9,19-20,23H,4-5,10-17H2/b9-6+
• InChIKey: QUOSOKINFHFVDH-RMKNXTFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-cyclopentyl-4-[(2E)-3-phenylprop-2-en-1-yl]piperazin-2-yl}ethan-1-ol
• IUPAC Traditional name: 2-{1-cyclopentyl-4-[(2E)-3-phenylprop-2-en-1-yl]piperazin-2-yl}ethanol
• Synonyms: 2-{1-cyclopentyl-4-[(2E)-3-phenyl-2-propen-1-yl]-2-piperazinyl}ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.921745
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.19807151
• LogD (pH = 7.4): 1.1723404
• Log P: 3.1560044
• Molar Refractivity: 98.2105 cm^3
• Polarizability: 38.203842 Å^3
• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.48
• LOG S: -2.28
• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 6