N-[(2-fluorophenyl)methyl]-2-[4-(pyrrolidine-1-sulfonyl)piperazin-1-yl]acetamide

• ChemBase ID: 604781
• Molecular Formular: C17H25FN4O3S
• Molecular Mass: 384.4688032
• Monoisotopic Mass: 384.1631399
• SMILES: S(=O)(=O)(N1CCN(CC(=O)NCc2c(F)cccc2)CC1)N1CCCC1
• Canonical SMILES: O=C(CN1CCN(CC1)S(=O)(=O)N1CCCC1)NCc1ccccc1F
• InChI: InChI=1S/C17H25FN4O3S/c18-16-6-2-1-5-15(16)13-19-17(23)14-20-9-11-22(12-10-20)26(24,25)21-7-3-4-8-21/h1-2,5-6H,3-4,7-14H2,(H,19,23)
• InChIKey: MMWRRRNAWXVKBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-fluorophenyl)methyl]-2-[4-(pyrrolidine-1-sulfonyl)piperazin-1-yl]acetamide
• IUPAC Traditional name: N-[(2-fluorophenyl)methyl]-2-[4-(pyrrolidine-1-sulfonyl)piperazin-1-yl]acetamide
• Synonyms: N-(2-fluorobenzyl)-2-[4-(pyrrolidin-1-ylsulfonyl)piperazin-1-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.287811
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.14957014
• LogD (pH = 7.4): -0.08271342
• Log P: -0.0817908
• Molar Refractivity: 97.652 cm^3
• Polarizability: 38.43048 Å^3
• Polar Surface Area: 72.96 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.0
• LOG S: -3.71
• Polar Surface Area: 72.96 Å^2
• Rotatable Bonds: 4