4-(methylamino)-N-{[1-(3,3,3-trifluoropropyl)pyrrolidin-3-yl]methyl}benzamide

• ChemBase ID: 519826
• Molecular Formular: C16H22F3N3O
• Molecular Mass: 329.3605896
• Monoisotopic Mass: 329.171497
• SMILES: C(CCN1CC(CNC(=O)c2ccc(NC)cc2)CC1)(F)(F)F
• Canonical SMILES: CNc1ccc(cc1)C(=O)NCC1CCN(C1)CCC(F)(F)F
• InChI: InChI=1S/C16H22F3N3O/c1-20-14-4-2-13(3-5-14)15(23)21-10-12-6-8-22(11-12)9-7-16(17,18)19/h2-5,12,20H,6-11H2,1H3,(H,21,23)
• InChIKey: MWORUYZEJLEOKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(methylamino)-N-{[1-(3,3,3-trifluoropropyl)pyrrolidin-3-yl]methyl}benzamide
• IUPAC Traditional name: 4-(methylamino)-N-{[1-(3,3,3-trifluoropropyl)pyrrolidin-3-yl]methyl}benzamide
• Synonyms: 4-(methylamino)-N-{[1-(3,3,3-trifluoropropyl)pyrrolidin-3-yl]methyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.740687
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.1408488
• LogD (pH = 7.4): 0.655048
• Log P: 1.63811
• Molar Refractivity: 85.6981 cm^3
• Polarizability: 30.916616 Å^3
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.28
• LOG S: -3.55
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 6