N-butyl-3-[3-(trifluoromethyl)benzoyl]piperidine-1-carboxamide

• ChemBase ID: 836414
• Molecular Formular: C18H23F3N2O2
• Molecular Mass: 356.3826296
• Monoisotopic Mass: 356.17116265
• SMILES: N1(C(=O)NCCCC)CC(C(=O)c2cc(C(F)(F)F)ccc2)CCC1
• Canonical SMILES: CCCCNC(=O)N1CCCC(C1)C(=O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H23F3N2O2/c1-2-3-9-22-17(25)23-10-5-7-14(12-23)16(24)13-6-4-8-15(11-13)18(19,20)21/h4,6,8,11,14H,2-3,5,7,9-10,12H2,1H3,(H,22,25)
• InChIKey: RYVKJUNMAQLJKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-butyl-3-[3-(trifluoromethyl)benzoyl]piperidine-1-carboxamide
• IUPAC Traditional name: N-butyl-3-[3-(trifluoromethyl)benzoyl]piperidine-1-carboxamide
• Synonyms: N-butyl-3-[3-(trifluoromethyl)benzoyl]-1-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.677905
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.4921987
• LogD (pH = 7.4): 3.4921987
• Log P: 3.492199
• Molar Refractivity: 89.725 cm^3
• Polarizability: 33.34333 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: 4.3
• LOG S: -5.84
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 3