N-{[1-(4,4,4-trifluorobutanoyl)piperidin-3-yl]methyl}naphthalene-1-carboxamide

• ChemBase ID: 682871
• Molecular Formular: C21H23F3N2O2
• Molecular Mass: 392.4147296
• Monoisotopic Mass: 392.17116265
• SMILES: N1(C(=O)CCC(F)(F)F)CC(CNC(=O)c2c3c(ccc2)cccc3)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)CNC(=O)c1cccc2c1cccc2)CCC(F)(F)F
• InChI: InChI=1S/C21H23F3N2O2/c22-21(23,24)11-10-19(27)26-12-4-5-15(14-26)13-25-20(28)18-9-3-7-16-6-1-2-8-17(16)18/h1-3,6-9,15H,4-5,10-14H2,(H,25,28)
• InChIKey: DDGMUCYROLWYMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(4,4,4-trifluorobutanoyl)piperidin-3-yl]methyl}naphthalene-1-carboxamide
• IUPAC Traditional name: N-{[1-(4,4,4-trifluorobutanoyl)piperidin-3-yl]methyl}naphthalene-1-carboxamide
• Synonyms: N-{[1-(4,4,4-trifluorobutanoyl)-3-piperidinyl]methyl}-1-naphthamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.402771
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.1281624
• LogD (pH = 7.4): 3.1281629
• Log P: 3.1281629
• Molar Refractivity: 100.936 cm^3
• Polarizability: 38.707066 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 1.78
• LOG S: -5.59
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 5