1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-hydroxypiperidin-1-yl)methyl]pyrrolidin-1-yl]-2-(2,3,6-trifluorophenyl)ethan-1-one

• ChemBase ID: 564068
• Molecular Formular: C19H25F3N2O3
• Molecular Mass: 386.4086096
• Monoisotopic Mass: 386.18172733
• SMILES: N1(C(=O)Cc2c(c(ccc2F)F)F)C[C@H]([C@H](C1)CO)CN1CCC(CC1)O
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCC(CC1)O)C(=O)Cc1c(F)ccc(c1F)F
• InChI: InChI=1S/C19H25F3N2O3/c20-16-1-2-17(21)19(22)15(16)7-18(27)24-9-12(13(10-24)11-25)8-23-5-3-14(26)4-6-23/h1-2,12-14,25-26H,3-11H2/t12-,13-/m1/s1
• InChIKey: HGSBNEIATRQVPA-CHWSQXEVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-hydroxypiperidin-1-yl)methyl]pyrrolidin-1-yl]-2-(2,3,6-trifluorophenyl)ethan-1-one
• IUPAC Traditional name: 1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-hydroxypiperidin-1-yl)methyl]pyrrolidin-1-yl]-2-(2,3,6-trifluorophenyl)ethanone
• Synonyms: 1-({(3R*,4R*)-4-(hydroxymethyl)-1-[(2,3,6-trifluorophenyl)acetyl]pyrrolidin-3-yl}methyl)piperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.981174
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.052579
• LogD (pH = 7.4): -1.3870418
• Log P: 0.0518149
• Molar Refractivity: 95.2255 cm^3
• Polarizability: 35.971718 Å^3
• Polar Surface Area: 64.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.02
• LOG S: -3.31
• Polar Surface Area: 64.01 Å^2
• Rotatable Bonds: 5