N-[(3R,4R)-3-hydroxypiperidin-4-yl]-2-(1,1,2,2-tetrafluoroethoxy)benzamide

• ChemBase ID: 762608
• Molecular Formular: C14H16F4N2O3
• Molecular Mass: 336.2820528
• Monoisotopic Mass: 336.10970526
• SMILES: C(Oc1c(C(=O)N[C@H]2[C@H](O)CNCC2)cccc1)(C(F)F)(F)F
• Canonical SMILES: O[C@@H]1CNCC[C@H]1NC(=O)c1ccccc1OC(C(F)F)(F)F
• InChI: InChI=1S/C14H16F4N2O3/c15-13(16)14(17,18)23-11-4-2-1-3-8(11)12(22)20-9-5-6-19-7-10(9)21/h1-4,9-10,13,19,21H,5-7H2,(H,20,22)/t9-,10-/m1/s1
• InChIKey: NLHUGKZVECSUKD-NXEZZACHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4R)-3-hydroxypiperidin-4-yl]-2-(1,1,2,2-tetrafluoroethoxy)benzamide
• IUPAC Traditional name: N-[(3R,4R)-3-hydroxypiperidin-4-yl]-2-(1,1,2,2-tetrafluoroethoxy)benzamide
• Synonyms: N-[(3R*,4R*)-3-hydroxypiperidin-4-yl]-2-(1,1,2,2-tetrafluoroethoxy)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.814726
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.9994221
• LogD (pH = 7.4): -0.8299609
• Log P: 1.1578288
• Molar Refractivity: 72.8753 cm^3
• Polarizability: 27.451607 Å^3
• Polar Surface Area: 70.59 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.04
• LOG S: -2.54
• Polar Surface Area: 70.59 Å^2
• Rotatable Bonds: 5