N-[(1r,4r)-4-methoxycyclohexyl]-3-(trifluoromethyl)benzamide

• ChemBase ID: 853417
• Molecular Formular: C15H18F3NO2
• Molecular Mass: 301.3041296
• Monoisotopic Mass: 301.12896348
• SMILES: C(c1cc(C(=O)N[C@H]2CC[C@@H](CC2)OC)ccc1)(F)(F)F
• Canonical SMILES: CO[C@@H]1CC[C@H](CC1)NC(=O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C15H18F3NO2/c1-21-13-7-5-12(6-8-13)19-14(20)10-3-2-4-11(9-10)15(16,17)18/h2-4,9,12-13H,5-8H2,1H3,(H,19,20)/t12-,13-
• InChIKey: HUQLLXUDZPVNQU-JOCQHMNTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1r,4r)-4-methoxycyclohexyl]-3-(trifluoromethyl)benzamide
• IUPAC Traditional name: N-[(1r,4r)-4-methoxycyclohexyl]-3-(trifluoromethyl)benzamide
• Synonyms: N-(trans-4-methoxycyclohexyl)-3-(trifluoromethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.685827
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.9810889
• LogD (pH = 7.4): 2.981089
• Log P: 2.981089
• Molar Refractivity: 73.4417 cm^3
• Polarizability: 27.147581 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.91
• LOG S: -3.88
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 4