1-[(2E)-3-phenylprop-2-en-1-yl]-4-{spiro[2.5]octan-1-ylmethyl}piperazine

• ChemBase ID: 570453
• Molecular Formular: C22H32N2
• Molecular Mass: 324.50288
• Monoisotopic Mass: 324.25654903
• SMILES: C12(C(C1)CN1CCN(CC1)C/C=C/c1ccccc1)CCCCC2
• Canonical SMILES: C1CCC2(CC1)CC2CN1CCN(CC1)C/C=C/c1ccccc1
• InChI: InChI=1S/C22H32N2/c1-3-8-20(9-4-1)10-7-13-23-14-16-24(17-15-23)19-21-18-22(21)11-5-2-6-12-22/h1,3-4,7-10,21H,2,5-6,11-19H2/b10-7+
• InChIKey: RNBKELRELRUYJD-JXMROGBWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2E)-3-phenylprop-2-en-1-yl]-4-{spiro[2.5]octan-1-ylmethyl}piperazine
• IUPAC Traditional name: 1-[(2E)-3-phenylprop-2-en-1-yl]-4-{spiro[2.5]octan-1-ylmethyl}piperazine
• Synonyms: 1-[(2E)-3-phenyl-2-propen-1-yl]-4-(spiro[2.5]oct-1-ylmethyl)piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.3267933
• LogD (pH = 7.4): 2.8271592
• Log P: 4.6093016
• Molar Refractivity: 103.9359 cm^3
• Polarizability: 40.584232 Å^3
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 4.57
• LOG S: -3.64
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 5