N-(2-{[(3R,5S)-5-[3-(trifluoromethyl)phenoxymethyl]piperidin-3-yl]formamido}ethyl)acetamide

• ChemBase ID: 606870
• Molecular Formular: C18H24F3N3O3
• Molecular Mass: 387.3966696
• Monoisotopic Mass: 387.1769763
• SMILES: C(c1cc(OC[C@H]2C[C@@H](C(=O)NCCNC(=O)C)CNC2)ccc1)(F)(F)F
• Canonical SMILES: CC(=O)NCCNC(=O)[C@H]1CNC[C@H](C1)COc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H24F3N3O3/c1-12(25)23-5-6-24-17(26)14-7-13(9-22-10-14)11-27-16-4-2-3-15(8-16)18(19,20)21/h2-4,8,13-14,22H,5-7,9-11H2,1H3,(H,23,25)(H,24,26)/t13-,14+/m0/s1
• InChIKey: XGCGYFPRAYADPP-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{[(3R,5S)-5-[3-(trifluoromethyl)phenoxymethyl]piperidin-3-yl]formamido}ethyl)acetamide
• IUPAC Traditional name: N-(2-{[(3R,5S)-5-[3-(trifluoromethyl)phenoxymethyl]piperidin-3-yl]formamido}ethyl)acetamide
• Synonyms: (3R,5S)-N-[2-(acetylamino)ethyl]-5-{[3-(trifluoromethyl)phenoxy]methyl}-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.56986
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.497064
• LogD (pH = 7.4): -1.3125503
• Log P: 0.65658695
• Molar Refractivity: 93.5689 cm^3
• Polarizability: 35.632385 Å^3
• Polar Surface Area: 79.46 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.04
• LOG S: -3.13
• Polar Surface Area: 79.46 Å^2
• Rotatable Bonds: 7