N-{[1-(3-phenylprop-2-yn-1-yl)piperidin-3-yl]methyl}-3-(trifluoromethyl)benzamide

• ChemBase ID: 414321
• Molecular Formular: C23H23F3N2O
• Molecular Mass: 400.4367296
• Monoisotopic Mass: 400.17624803
• SMILES: C(c1cc(C(=O)NCC2CN(CC#Cc3ccccc3)CCC2)ccc1)(F)(F)F
• Canonical SMILES: O=C(c1cccc(c1)C(F)(F)F)NCC1CCCN(C1)CC#Cc1ccccc1
• InChI: InChI=1S/C23H23F3N2O/c24-23(25,26)21-12-4-11-20(15-21)22(29)27-16-19-10-6-14-28(17-19)13-5-9-18-7-2-1-3-8-18/h1-4,7-8,11-12,15,19H,6,10,13-14,16-17H2,(H,27,29)
• InChIKey: ATZDFBVBULQFGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(3-phenylprop-2-yn-1-yl)piperidin-3-yl]methyl}-3-(trifluoromethyl)benzamide
• IUPAC Traditional name: N-{[1-(3-phenylprop-2-yn-1-yl)piperidin-3-yl]methyl}-3-(trifluoromethyl)benzamide
• Synonyms: N-{[1-(3-phenyl-2-propyn-1-yl)-3-piperidinyl]methyl}-3-(trifluoromethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.586365
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4699059
• LogD (pH = 7.4): 4.175667
• Log P: 4.6526914
• Molar Refractivity: 106.4216 cm^3
• Polarizability: 39.970776 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.32
• LOG S: -6.03
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 6