N-[(3R,4R)-3-hydroxypiperidin-4-yl]-2-(2,3,4-trifluorophenyl)acetamide

• ChemBase ID: 772053
• Molecular Formular: C13H15F3N2O2
• Molecular Mass: 288.2656096
• Monoisotopic Mass: 288.10856239
• SMILES: c1(c(c(CC(=O)N[C@H]2[C@H](O)CNCC2)ccc1F)F)F
• Canonical SMILES: O=C(Cc1ccc(c(c1F)F)F)N[C@@H]1CCNC[C@H]1O
• InChI: InChI=1S/C13H15F3N2O2/c14-8-2-1-7(12(15)13(8)16)5-11(20)18-9-3-4-17-6-10(9)19/h1-2,9-10,17,19H,3-6H2,(H,18,20)/t9-,10-/m1/s1
• InChIKey: VLUGOUVIJNEEGF-NXEZZACHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4R)-3-hydroxypiperidin-4-yl]-2-(2,3,4-trifluorophenyl)acetamide
• IUPAC Traditional name: N-[(3R,4R)-3-hydroxypiperidin-4-yl]-2-(2,3,4-trifluorophenyl)acetamide
• Synonyms: N-[(3R*,4R*)-3-hydroxypiperidin-4-yl]-2-(2,3,4-trifluorophenyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.742486
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -2.7478068
• LogD (pH = 7.4): -1.5778033
• Log P: 0.40929687
• Molar Refractivity: 65.9872 cm^3
• Polarizability: 25.094381 Å^3
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: -0.34
• LOG S: -2.32
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 3