3-(3-chlorobenzoyl)-N-[2-(trifluoromethyl)phenyl]piperidine-1-carboxamide

• ChemBase ID: 401526
• Molecular Formular: C20H18ClF3N2O2
• Molecular Mass: 410.8173296
• Monoisotopic Mass: 410.10089017
• SMILES: C(=O)(N1CC(C(=O)c2cc(Cl)ccc2)CCC1)Nc1c(C(F)(F)F)cccc1
• Canonical SMILES: Clc1cccc(c1)C(=O)C1CCCN(C1)C(=O)Nc1ccccc1C(F)(F)F
• InChI: InChI=1S/C20H18ClF3N2O2/c21-15-7-3-5-13(11-15)18(27)14-6-4-10-26(12-14)19(28)25-17-9-2-1-8-16(17)20(22,23)24/h1-3,5,7-9,11,14H,4,6,10,12H2,(H,25,28)
• InChIKey: KGMGSSNQFXBWBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-chlorobenzoyl)-N-[2-(trifluoromethyl)phenyl]piperidine-1-carboxamide
• IUPAC Traditional name: 3-(3-chlorobenzoyl)-N-[2-(trifluoromethyl)phenyl]piperidine-1-carboxamide
• Synonyms: 3-(3-chlorobenzoyl)-N-[2-(trifluoromethyl)phenyl]-1-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.150907
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.789913
• LogD (pH = 7.4): 4.7899055
• Log P: 4.789913
• Molar Refractivity: 102.2146 cm^3
• Polarizability: 37.461674 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.32
• LOG S: -6.46
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 3