1-[4-({3-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-1-yl}methyl)thiophen-2-yl]ethan-1-one

• ChemBase ID: 607383
• Molecular Formular: C22H28FN3OS
• Molecular Mass: 401.5406232
• Monoisotopic Mass: 401.19371175
• SMILES: c1(scc(c1)CN1CC(N2CCN(c3c(F)cccc3)CC2)CCC1)C(=O)C
• Canonical SMILES: Fc1ccccc1N1CCN(CC1)C1CCCN(C1)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C22H28FN3OS/c1-17(27)22-13-18(16-28-22)14-24-8-4-5-19(15-24)25-9-11-26(12-10-25)21-7-3-2-6-20(21)23/h2-3,6-7,13,16,19H,4-5,8-12,14-15H2,1H3
• InChIKey: ZYKLLJCRICFUPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-({3-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-1-yl}methyl)thiophen-2-yl]ethan-1-one
• IUPAC Traditional name: 1-[4-({3-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-1-yl}methyl)thiophen-2-yl]ethanone
• Synonyms: 1-[4-({3-[4-(2-fluorophenyl)-1-piperazinyl]-1-piperidinyl}methyl)-2-thienyl]ethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.91376
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.5742437
• LogD (pH = 7.4): 3.2833881
• Log P: 3.7503223
• Molar Refractivity: 113.8887 cm^3
• Polarizability: 43.129833 Å^3
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.44
• LOG S: -3.37
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 5