(2E)-1-[3-(3-{[4-(2-fluorophenyl)piperazin-1-yl]methyl}phenoxymethyl)piperidin-1-yl]-3-(thiophen-2-yl)prop-2-en-1-one

• ChemBase ID: 656211
• Molecular Formular: C30H34FN3O2S
• Molecular Mass: 519.6732632
• Monoisotopic Mass: 519.23557656
• SMILES: N1(C(=O)/C=C/c2sccc2)CC(COc2cc(CN3CCN(c4c(F)cccc4)CC3)ccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)COc1cccc(c1)CN1CCN(CC1)c1ccccc1F)/C=C/c1cccs1
• InChI: InChI=1S/C30H34FN3O2S/c31-28-10-1-2-11-29(28)33-17-15-32(16-18-33)21-24-6-3-8-26(20-24)36-23-25-7-4-14-34(22-25)30(35)13-12-27-9-5-19-37-27/h1-3,5-6,8-13,19-20,25H,4,7,14-18,21-23H2/b13-12+
• InChIKey: DMDVZYKPIQXSPA-OUKQBFOZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-1-[3-(3-{[4-(2-fluorophenyl)piperazin-1-yl]methyl}phenoxymethyl)piperidin-1-yl]-3-(thiophen-2-yl)prop-2-en-1-one
• IUPAC Traditional name: (2E)-1-[3-(3-{[4-(2-fluorophenyl)piperazin-1-yl]methyl}phenoxymethyl)piperidin-1-yl]-3-(thiophen-2-yl)prop-2-en-1-one
• Synonyms: 1-(2-fluorophenyl)-4-[3-({1-[(2E)-3-(2-thienyl)-2-propenoyl]-3-piperidinyl}methoxy)benzyl]piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.9776807
• LogD (pH = 7.4): 5.459034
• Log P: 5.6660843
• Molar Refractivity: 149.5765 cm^3
• Polarizability: 56.52501 Å^3
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.93
• LOG S: -7.07
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 8