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

• ChemBase ID: 723699
• Molecular Formular: C25H32FN3O
• Molecular Mass: 409.5394832
• Monoisotopic Mass: 409.25294088
• SMILES: N1(C2CN(C/C=C/c3ccc(cc3)OC)CCC2)CCN(c2ccc(cc2)F)CC1
• Canonical SMILES: COc1ccc(cc1)/C=C/CN1CCCC(C1)N1CCN(CC1)c1ccc(cc1)F
• InChI: InChI=1S/C25H32FN3O/c1-30-25-12-6-21(7-13-25)4-2-14-27-15-3-5-24(20-27)29-18-16-28(17-19-29)23-10-8-22(26)9-11-23/h2,4,6-13,24H,3,5,14-20H2,1H3/b4-2+
• InChIKey: BDDMKBPOKRJURF-DUXPYHPUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.4659796
• LogD (pH = 7.4): 3.2324762
• Log P: 4.7320375
• Molar Refractivity: 123.3778 cm^3
• Polarizability: 46.763973 Å^3
• Polar Surface Area: 18.95 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.1
• LOG S: -4.13
• Polar Surface Area: 18.95 Å^2
• Rotatable Bonds: 5