[(3R,4R)-4-(piperidin-1-ylmethyl)-1-[5-(trifluoromethyl)pyridin-2-yl]pyrrolidin-3-yl]methanol

• ChemBase ID: 640122
• Molecular Formular: C17H24F3N3O
• Molecular Mass: 343.3871696
• Monoisotopic Mass: 343.18714706
• SMILES: N1(c2ncc(C(F)(F)F)cc2)C[C@H]([C@H](C1)CO)CN1CCCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCC1)c1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C17H24F3N3O/c18-17(19,20)15-4-5-16(21-8-15)23-10-13(14(11-23)12-24)9-22-6-2-1-3-7-22/h4-5,8,13-14,24H,1-3,6-7,9-12H2/t13-,14-/m1/s1
• InChIKey: XEUQSRGVBMKNJC-ZIAGYGMSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3R,4R)-4-(piperidin-1-ylmethyl)-1-[5-(trifluoromethyl)pyridin-2-yl]pyrrolidin-3-yl]methanol
• IUPAC Traditional name: [(3R,4R)-4-(piperidin-1-ylmethyl)-1-[5-(trifluoromethyl)pyridin-2-yl]pyrrolidin-3-yl]methanol
• Synonyms: {(3R*,4R*)-4-(piperidin-1-ylmethyl)-1-[5-(trifluoromethyl)pyridin-2-yl]pyrrolidin-3-yl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.417404
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2260798
• LogD (pH = 7.4): 0.27374414
• Log P: 2.2405353
• Molar Refractivity: 88.6297 cm^3
• Polarizability: 32.577396 Å^3
• Polar Surface Area: 39.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.72
• LOG S: -3.02
• Polar Surface Area: 39.6 Å^2
• Rotatable Bonds: 5