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

• ChemBase ID: 857258
• Molecular Formular: C29H32FN3O2S
• Molecular Mass: 505.6466832
• Monoisotopic Mass: 505.2199265
• SMILES: N1(C(=O)/C=C/c2sccc2)CCC(CC1)Oc1ccc(CN2CCN(c3c(F)cccc3)CC2)cc1
• Canonical SMILES: O=C(N1CCC(CC1)Oc1ccc(cc1)CN1CCN(CC1)c1ccccc1F)/C=C/c1cccs1
• InChI: InChI=1S/C29H32FN3O2S/c30-27-5-1-2-6-28(27)32-19-17-31(18-20-32)22-23-7-9-24(10-8-23)35-25-13-15-33(16-14-25)29(34)12-11-26-4-3-21-36-26/h1-12,21,25H,13-20,22H2/b12-11+
• InChIKey: UUCZYXHNTHOZQM-VAWYXSNFSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.4711115
• LogD (pH = 7.4): 4.9551373
• Log P: 5.163927
• Molar Refractivity: 144.8573 cm^3
• Polarizability: 54.68421 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: 4.31
• LOG S: -6.5
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 7