3-({1-[2-(2,2,3,3-tetrafluoropropoxy)acetyl]pyrrolidin-3-yl}methyl)benzamide

• ChemBase ID: 833378
• Molecular Formular: C17H20F4N2O3
• Molecular Mass: 376.3459128
• Monoisotopic Mass: 376.14100539
• SMILES: C(C(F)F)(F)(F)COCC(=O)N1CC(Cc2cc(C(=O)N)ccc2)CC1
• Canonical SMILES: O=C(N1CCC(C1)Cc1cccc(c1)C(=O)N)COCC(C(F)F)(F)F
• InChI: InChI=1S/C17H20F4N2O3/c18-16(19)17(20,21)10-26-9-14(24)23-5-4-12(8-23)6-11-2-1-3-13(7-11)15(22)25/h1-3,7,12,16H,4-6,8-10H2,(H2,22,25)
• InChIKey: FDXFWRNLYUCNBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({1-[2-(2,2,3,3-tetrafluoropropoxy)acetyl]pyrrolidin-3-yl}methyl)benzamide
• IUPAC Traditional name: 3-({1-[2-(2,2,3,3-tetrafluoropropoxy)acetyl]pyrrolidin-3-yl}methyl)benzamide
• Synonyms: 3-({1-[(2,2,3,3-tetrafluoropropoxy)acetyl]pyrrolidin-3-yl}methyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.491275
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6097033
• LogD (pH = 7.4): 1.609704
• Log P: 1.6097039
• Molar Refractivity: 85.7281 cm^3
• Polarizability: 31.978426 Å^3
• Polar Surface Area: 72.63 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.04
• LOG S: -3.69
• Polar Surface Area: 72.63 Å^2
• Rotatable Bonds: 8