1-(2-fluorophenyl)-4-[(3-{[1-(thiophene-2-carbonyl)piperidin-3-yl]methoxy}phenyl)methyl]piperazine

• ChemBase ID: 535720
• Molecular Formular: C28H32FN3O2S
• Molecular Mass: 493.6359832
• Monoisotopic Mass: 493.2199265
• SMILES: N1(C(=O)c2sccc2)CC(COc2cc(CN3CCN(c4c(F)cccc4)CC3)ccc2)CCC1
• Canonical SMILES: O=C(c1cccs1)N1CCCC(C1)COc1cccc(c1)CN1CCN(CC1)c1ccccc1F
• InChI: InChI=1S/C28H32FN3O2S/c29-25-9-1-2-10-26(25)31-15-13-30(14-16-31)19-22-6-3-8-24(18-22)34-21-23-7-4-12-32(20-23)28(33)27-11-5-17-35-27/h1-3,5-6,8-11,17-18,23H,4,7,12-16,19-21H2
• InChIKey: IXGYJYDDWPPOAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-fluorophenyl)-4-[(3-{[1-(thiophene-2-carbonyl)piperidin-3-yl]methoxy}phenyl)methyl]piperazine
• IUPAC Traditional name: 1-(2-fluorophenyl)-4-[(3-{[1-(thiophene-2-carbonyl)piperidin-3-yl]methoxy}phenyl)methyl]piperazine
• Synonyms: 1-(2-fluorophenyl)-4-(3-{[1-(2-thienylcarbonyl)-3-piperidinyl]methoxy}benzyl)piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.472424
• LogD (pH = 7.4): 4.9537764
• Log P: 5.1608267
• Molar Refractivity: 139.8308 cm^3
• Polarizability: 52.814613 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: 3.97
• LOG S: -5.43
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 7