1-[(3-fluorophenyl)methyl]-4-(1-methanesulfonylpyrrolidine-2-carbonyl)piperazine

• ChemBase ID: 677623
• Molecular Formular: C17H24FN3O3S
• Molecular Mass: 369.4541632
• Monoisotopic Mass: 369.15224086
• SMILES: S(=O)(=O)(N1C(C(=O)N2CCN(Cc3cc(F)ccc3)CC2)CCC1)C
• Canonical SMILES: Fc1cccc(c1)CN1CCN(CC1)C(=O)C1CCCN1S(=O)(=O)C
• InChI: InChI=1S/C17H24FN3O3S/c1-25(23,24)21-7-3-6-16(21)17(22)20-10-8-19(9-11-20)13-14-4-2-5-15(18)12-14/h2,4-5,12,16H,3,6-11,13H2,1H3
• InChIKey: CWYGBBGUOOXUAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3-fluorophenyl)methyl]-4-(1-methanesulfonylpyrrolidine-2-carbonyl)piperazine
• IUPAC Traditional name: 1-[(3-fluorophenyl)methyl]-4-(1-methanesulfonylpyrrolidine-2-carbonyl)piperazine
• Synonyms: 1-(3-fluorobenzyl)-4-[1-(methylsulfonyl)prolyl]piperazine

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.570633
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.45105547
• LogD (pH = 7.4): 0.33336732
• Log P: 0.36254382
• Molar Refractivity: 93.7259 cm^3
• Polarizability: 36.901226 Å^3
• Polar Surface Area: 60.93 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.83
• LOG S: -2.6
• Polar Surface Area: 60.93 Å^2
• Rotatable Bonds: 3