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

• ChemBase ID: 701324
• Molecular Formular: C20H30FN3
• Molecular Mass: 331.4707032
• Monoisotopic Mass: 331.2423762
• SMILES: N1(C2CN(C/C(=C/C)/C)CCC2)CCN(c2ccc(cc2)F)CC1
• Canonical SMILES: C/C=C(/CN1CCCC(C1)N1CCN(CC1)c1ccc(cc1)F)\C
• InChI: InChI=1S/C20H30FN3/c1-3-17(2)15-22-10-4-5-20(16-22)24-13-11-23(12-14-24)19-8-6-18(21)7-9-19/h3,6-9,20H,4-5,10-16H2,1-2H3/b17-3+
• InChIKey: LAPBFFNKCXHAGV-IJUHEHPCSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.44251123
• LogD (pH = 7.4): 1.9841105
• Log P: 3.9165664
• Molar Refractivity: 101.1016 cm^3
• Polarizability: 38.26048 Å^3
• Polar Surface Area: 9.72 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.51
• LOG S: -2.96
• Polar Surface Area: 9.72 Å^2
• Rotatable Bonds: 4