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

• ChemBase ID: 500455
• Molecular Formular: C18H25F3N2O
• Molecular Mass: 342.3991096
• Monoisotopic Mass: 342.19189809
• SMILES: N1(Cc2c(c(c(cc2)F)F)F)C[C@H]([C@H](C1)CO)CN1CCCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCC1)Cc1ccc(c(c1F)F)F
• InChI: InChI=1S/C18H25F3N2O/c19-16-5-4-13(17(20)18(16)21)8-23-10-14(15(11-23)12-24)9-22-6-2-1-3-7-22/h4-5,14-15,24H,1-3,6-12H2/t14-,15-/m1/s1
• InChIKey: ZFZCYOUYAKXZMI-HUUCEWRRSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.41818
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.6707819
• LogD (pH = 7.4): -0.21423014
• Log P: 2.2473605
• Molar Refractivity: 89.2627 cm^3
• Polarizability: 33.687668 Å^3
• Polar Surface Area: 26.71 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: 1.98
• LOG S: -2.38
• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 5