N-{[1-(3,3,3-trifluoropropyl)pyrrolidin-3-yl]methyl}-2H-1,3-benzodioxole-5-carboxamide

• ChemBase ID: 538926
• Molecular Formular: C16H19F3N2O3
• Molecular Mass: 344.3288696
• Monoisotopic Mass: 344.13477714
• SMILES: C(CCN1CC(CNC(=O)c2cc3c(OCO3)cc2)CC1)(F)(F)F
• Canonical SMILES: O=C(c1ccc2c(c1)OCO2)NCC1CCN(C1)CCC(F)(F)F
• InChI: InChI=1S/C16H19F3N2O3/c17-16(18,19)4-6-21-5-3-11(9-21)8-20-15(22)12-1-2-13-14(7-12)24-10-23-13/h1-2,7,11H,3-6,8-10H2,(H,20,22)
• InChIKey: BEFPQWHBQALHGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(3,3,3-trifluoropropyl)pyrrolidin-3-yl]methyl}-2H-1,3-benzodioxole-5-carboxamide
• IUPAC Traditional name: N-{[1-(3,3,3-trifluoropropyl)pyrrolidin-3-yl]methyl}-2H-1,3-benzodioxole-5-carboxamide
• Synonyms: N-{[1-(3,3,3-trifluoropropyl)pyrrolidin-3-yl]methyl}-1,3-benzodioxole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.616123
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.97880715
• LogD (pH = 7.4): 0.812633
• Log P: 1.768596
• Molar Refractivity: 81.2712 cm^3
• Polarizability: 30.536798 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.89
• LOG S: -3.33
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 5