(2E)-3-(3-fluorophenyl)-1-(4-{3-[(4-phenylpiperazin-1-yl)methyl]phenoxy}piperidin-1-yl)prop-2-en-1-one

• ChemBase ID: 328878
• Molecular Formular: C31H34FN3O2
• Molecular Mass: 499.6189632
• Monoisotopic Mass: 499.26350556
• SMILES: N1(C(=O)/C=C/c2cc(F)ccc2)CCC(Oc2cc(CN3CCN(CC3)c3ccccc3)ccc2)CC1
• Canonical SMILES: Fc1cccc(c1)/C=C/C(=O)N1CCC(CC1)Oc1cccc(c1)CN1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C31H34FN3O2/c32-27-8-4-6-25(22-27)12-13-31(36)35-16-14-29(15-17-35)37-30-11-5-7-26(23-30)24-33-18-20-34(21-19-33)28-9-2-1-3-10-28/h1-13,22-23,29H,14-21,24H2/b13-12+
• InChIKey: KZQXWZDFRPAPFM-OUKQBFOZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(3-fluorophenyl)-1-(4-{3-[(4-phenylpiperazin-1-yl)methyl]phenoxy}piperidin-1-yl)prop-2-en-1-one
• IUPAC Traditional name: (2E)-3-(3-fluorophenyl)-1-(4-{3-[(4-phenylpiperazin-1-yl)methyl]phenoxy}piperidin-1-yl)prop-2-en-1-one
• Synonyms: 1-[3-({1-[(2E)-3-(3-fluorophenyl)-2-propenoyl]-4-piperidinyl}oxy)benzyl]-4-phenylpiperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.019295
• LogD (pH = 7.4): 4.7387733
• Log P: 5.2510457
• Molar Refractivity: 147.9674 cm^3
• Polarizability: 56.033714 Å^3
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.94
• LOG S: -6.68
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 7