[(3R,4S)-4-[(4-ethylpiperazin-1-yl)methyl]-1-{[3-(trifluoromethyl)phenyl]methyl}pyrrolidin-3-yl]methanol

• ChemBase ID: 581934
• Molecular Formular: C20H30F3N3O
• Molecular Mass: 385.4669096
• Monoisotopic Mass: 385.23409726
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1CCN(CC1)CC)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCN(CC1)CC)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C20H30F3N3O/c1-2-24-6-8-25(9-7-24)12-17-13-26(14-18(17)15-27)11-16-4-3-5-19(10-16)20(21,22)23/h3-5,10,17-18,27H,2,6-9,11-15H2,1H3/t17-,18-/m1/s1
• InChIKey: SARYMJXREYMZQX-QZTJIDSGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3R,4S)-4-[(4-ethylpiperazin-1-yl)methyl]-1-{[3-(trifluoromethyl)phenyl]methyl}pyrrolidin-3-yl]methanol
• IUPAC Traditional name: [(3R,4S)-4-[(4-ethylpiperazin-1-yl)methyl]-1-{[3-(trifluoromethyl)phenyl]methyl}pyrrolidin-3-yl]methanol
• Synonyms: {(3R*,4S*)-4-[(4-ethylpiperazin-1-yl)methyl]-1-[3-(trifluoromethyl)benzyl]pyrrolidin-3-yl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.4181795
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.469475
• LogD (pH = 7.4): -0.0740095
• Log P: 2.0506644
• Molar Refractivity: 103.2439 cm^3
• Polarizability: 38.968056 Å^3
• Polar Surface Area: 29.95 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.14
• LOG S: -1.98
• Polar Surface Area: 29.95 Å^2
• Rotatable Bonds: 7