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

• ChemBase ID: 539467
• Molecular Formular: C20H27F3N2O2
• Molecular Mass: 384.4357896
• Monoisotopic Mass: 384.20246277
• SMILES: N1(C(=O)c2cc(C(F)(F)F)ccc2C)C[C@H]([C@H](C1)CO)CN1CCCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCC1)C(=O)c1cc(ccc1C)C(F)(F)F
• InChI: InChI=1S/C20H27F3N2O2/c1-14-5-6-17(20(21,22)23)9-18(14)19(27)25-11-15(16(12-25)13-26)10-24-7-3-2-4-8-24/h5-6,9,15-16,26H,2-4,7-8,10-13H2,1H3/t15-,16-/m1/s1
• InChIKey: IBZLVIXVVDQEMI-HZPDHXFCSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.417324
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.7587404
• LogD (pH = 7.4): 0.6686757
• Log P: 2.56712
• Molar Refractivity: 99.9575 cm^3
• Polarizability: 36.924656 Å^3
• Polar Surface Area: 43.78 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: 2.17
• LOG S: -3.86
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 5