2-[(1-cyclopentylpiperidin-4-yl)oxy]-5-methoxy-N-(2,2,2-trifluoroethyl)benzamide

• ChemBase ID: 425345
• Molecular Formular: C20H27F3N2O3
• Molecular Mass: 400.4351896
• Monoisotopic Mass: 400.19737739
• SMILES: c1(C(=O)NCC(F)(F)F)c(OC2CCN(CC2)C2CCCC2)ccc(c1)OC
• Canonical SMILES: COc1ccc(c(c1)C(=O)NCC(F)(F)F)OC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C20H27F3N2O3/c1-27-16-6-7-18(17(12-16)19(26)24-13-20(21,22)23)28-15-8-10-25(11-9-15)14-4-2-3-5-14/h6-7,12,14-15H,2-5,8-11,13H2,1H3,(H,24,26)
• InChIKey: PPAIDYRTCINKFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1-cyclopentylpiperidin-4-yl)oxy]-5-methoxy-N-(2,2,2-trifluoroethyl)benzamide
• IUPAC Traditional name: 2-[(1-cyclopentylpiperidin-4-yl)oxy]-5-methoxy-N-(2,2,2-trifluoroethyl)benzamide
• Synonyms: 2-[(1-cyclopentylpiperidin-4-yl)oxy]-5-methoxy-N-(2,2,2-trifluoroethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.60361
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.3040933
• LogD (pH = 7.4): 1.0163373
• Log P: 3.0688238
• Molar Refractivity: 100.2739 cm^3
• Polarizability: 37.80025 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.54
• LOG S: -5.14
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 7