(3S,4S)-4-[4-(2-fluoro-4-methanesulfonylphenyl)piperazin-1-yl]-1-methylpyrrolidin-3-ol

• ChemBase ID: 674441
• Molecular Formular: C16H24FN3O3S
• Molecular Mass: 357.4434632
• Monoisotopic Mass: 357.15224086
• SMILES: S(=O)(=O)(c1cc(c(N2CCN([C@@H]3[C@H](CN(C3)C)O)CC2)cc1)F)C
• Canonical SMILES: CN1C[C@@H]([C@H](C1)N1CCN(CC1)c1ccc(cc1F)S(=O)(=O)C)O
• InChI: InChI=1S/C16H24FN3O3S/c1-18-10-15(16(21)11-18)20-7-5-19(6-8-20)14-4-3-12(9-13(14)17)24(2,22)23/h3-4,9,15-16,21H,5-8,10-11H2,1-2H3/t15-,16-/m0/s1
• InChIKey: ZTGUUBLNTWFAIG-HOTGVXAUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-4-[4-(2-fluoro-4-methanesulfonylphenyl)piperazin-1-yl]-1-methylpyrrolidin-3-ol
• IUPAC Traditional name: (3S,4S)-4-[4-(2-fluoro-4-methanesulfonylphenyl)piperazin-1-yl]-1-methylpyrrolidin-3-ol
• Synonyms: (3S*,4S*)-4-{4-[2-fluoro-4-(methylsulfonyl)phenyl]-1-piperazinyl}-1-methyl-3-pyrrolidinol

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 3
• H Acceptors: 5
• H Donor: 1
• Log P: -0.21
• LOG S: -0.62
• Polar Surface Area: 64.09 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 14.1860895
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.8234692
• LogD (pH = 7.4): -1.1121532
• Log P: 0.18797144
• Molar Refractivity: 92.4395 cm^3
• Polarizability: 35.955402 Å^3
• Polar Surface Area: 64.09 Å^2
• Rotatable Bonds: 3