1-(4-fluorophenyl)-4-{1-[(2E)-3-phenylprop-2-en-1-yl]piperidin-3-yl}piperazine

• ChemBase ID: 594262
• Molecular Formular: C24H30FN3
• Molecular Mass: 379.5135032
• Monoisotopic Mass: 379.2423762
• SMILES: N1(C2CN(C/C=C/c3ccccc3)CCC2)CCN(c2ccc(cc2)F)CC1
• Canonical SMILES: Fc1ccc(cc1)N1CCN(CC1)C1CCCN(C1)C/C=C/c1ccccc1
• InChI: InChI=1S/C24H30FN3/c25-22-10-12-23(13-11-22)27-16-18-28(19-17-27)24-9-5-15-26(20-24)14-4-8-21-6-2-1-3-7-21/h1-4,6-8,10-13,24H,5,9,14-20H2/b8-4+
• InChIKey: SAYGQUOQNOHPAG-XBXARRHUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-fluorophenyl)-4-{1-[(2E)-3-phenylprop-2-en-1-yl]piperidin-3-yl}piperazine
• IUPAC Traditional name: 1-(4-fluorophenyl)-4-{1-[(2E)-3-phenylprop-2-en-1-yl]piperidin-3-yl}piperazine
• Synonyms: 1-(4-fluorophenyl)-4-{1-[(2E)-3-phenyl-2-propen-1-yl]-3-piperidinyl}piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.595095
• LogD (pH = 7.4): 3.3513937
• Log P: 4.889709
• Molar Refractivity: 116.9146 cm^3
• Polarizability: 44.263805 Å^3
• Polar Surface Area: 9.72 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: 3.84
• LOG S: -4.35
• Polar Surface Area: 9.72 Å^2
• Rotatable Bonds: 5