1-[(2E)-3-phenylprop-2-en-1-yl]-4-{[(4S)-4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methyl}piperazine hydrochloride

• ChemBase ID: 187939
• Molecular Formular: C23H33ClN2
• Molecular Mass: 372.97452
• Monoisotopic Mass: 372.23322675
• SMILES: N1(CC2=CC[C@@H](C(=C)C)CC2)CCN(CC1)C/C=C/c1ccccc1.Cl
• Canonical SMILES: CC(=C)[C@H]1CCC(=CC1)CN1CCN(CC1)C/C=C/c1ccccc1.Cl
• InChI: InChI=1S/C23H32N2.ClH/c1-20(2)23-12-10-22(11-13-23)19-25-17-15-24(16-18-25)14-6-9-21-7-4-3-5-8-21;/h3-10,23H,1,11-19H2,2H3;1H/b9-6+;/t23-;/m1./s1
• InChIKey: LSUMDJHTXXEYOH-JVAYRTSESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2E)-3-phenylprop-2-en-1-yl]-4-{[(4S)-4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methyl}piperazine hydrochloride
• IUPAC Traditional name: 1-[(2E)-3-phenylprop-2-en-1-yl]-4-{[(4S)-4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methyl}piperazine hydrochloride

Database IDs

• PubChem SID: 164243849
• PubChem CID: 52993562

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.977237
• LogD (pH = 7.4): 3.7336557
• Log P: 4.8292966
• Molar Refractivity: 110.9631 cm^3
• Polarizability: 42.714924 Å^3
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Rare Derivatives of Natural Compounds