N-[1-(2-fluorophenyl)piperidin-4-yl]-2-[3-oxo-1-(thiophen-2-ylmethyl)piperazin-2-yl]acetamide

• ChemBase ID: 620525
• Molecular Formular: C22H27FN4O2S
• Molecular Mass: 430.5387832
• Monoisotopic Mass: 430.18387534
• SMILES: N1(C(C(=O)NCC1)CC(=O)NC1CCN(c2c(F)cccc2)CC1)Cc1sccc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1cccs1)NC1CCN(CC1)c1ccccc1F
• InChI: InChI=1S/C22H27FN4O2S/c23-18-5-1-2-6-19(18)26-10-7-16(8-11-26)25-21(28)14-20-22(29)24-9-12-27(20)15-17-4-3-13-30-17/h1-6,13,16,20H,7-12,14-15H2,(H,24,29)(H,25,28)
• InChIKey: PJRBZTMJUKDWAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(2-fluorophenyl)piperidin-4-yl]-2-[3-oxo-1-(thiophen-2-ylmethyl)piperazin-2-yl]acetamide
• IUPAC Traditional name: N-[1-(2-fluorophenyl)piperidin-4-yl]-2-[3-oxo-1-(thiophen-2-ylmethyl)piperazin-2-yl]acetamide
• Synonyms: N-[1-(2-fluorophenyl)-4-piperidinyl]-2-[3-oxo-1-(2-thienylmethyl)-2-piperazinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.966744
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.9881769
• LogD (pH = 7.4): 1.9119269
• Log P: 1.9550298
• Molar Refractivity: 115.7393 cm^3
• Polarizability: 44.00048 Å^3
• Polar Surface Area: 64.68 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.04
• LOG S: -3.54
• Polar Surface Area: 64.68 Å^2
• Rotatable Bonds: 6