(3S,4S)-4-[4-(pyridin-2-yl)piperazin-1-yl]-1-(4,4,4-trifluorobutyl)pyrrolidin-3-ol

• ChemBase ID: 467067
• Molecular Formular: C17H25F3N4O
• Molecular Mass: 358.4018096
• Monoisotopic Mass: 358.1980461
• SMILES: [C@@H]1(N2CCN(c3ncccc3)CC2)[C@H](CN(C1)CCCC(F)(F)F)O
• Canonical SMILES: O[C@H]1CN(C[C@@H]1N1CCN(CC1)c1ccccn1)CCCC(F)(F)F
• InChI: InChI=1S/C17H25F3N4O/c18-17(19,20)5-3-7-22-12-14(15(25)13-22)23-8-10-24(11-9-23)16-4-1-2-6-21-16/h1-2,4,6,14-15,25H,3,5,7-13H2/t14-,15-/m0/s1
• InChIKey: PXWJLTRVWRQGKL-GJZGRUSLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-4-[4-(pyridin-2-yl)piperazin-1-yl]-1-(4,4,4-trifluorobutyl)pyrrolidin-3-ol
• IUPAC Traditional name: (3S,4S)-4-[4-(pyridin-2-yl)piperazin-1-yl]-1-(4,4,4-trifluorobutyl)pyrrolidin-3-ol
• Synonyms: (3S*,4S*)-4-[4-(2-pyridinyl)-1-piperazinyl]-1-(4,4,4-trifluorobutyl)-3-pyrrolidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.185484
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.1828201
• LogD (pH = 7.4): 0.92051893
• Log P: 2.0958066
• Molar Refractivity: 91.033 cm^3
• Polarizability: 34.119915 Å^3
• Polar Surface Area: 42.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.53
• LOG S: -2.73
• Polar Surface Area: 42.84 Å^2
• Rotatable Bonds: 5