N-{[2-chloro-5-(trifluoromethyl)phenyl]methyl}-1-methylpiperidine-2-carboxamide

• ChemBase ID: 484819
• Molecular Formular: C15H18ClF3N2O
• Molecular Mass: 334.7644296
• Monoisotopic Mass: 334.10597555
• SMILES: C(c1cc(c(cc1)Cl)CNC(=O)C1N(C)CCCC1)(F)(F)F
• Canonical SMILES: CN1CCCCC1C(=O)NCc1cc(ccc1Cl)C(F)(F)F
• InChI: InChI=1S/C15H18ClF3N2O/c1-21-7-3-2-4-13(21)14(22)20-9-10-8-11(15(17,18)19)5-6-12(10)16/h5-6,8,13H,2-4,7,9H2,1H3,(H,20,22)
• InChIKey: JGGJARRKZJGUFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-chloro-5-(trifluoromethyl)phenyl]methyl}-1-methylpiperidine-2-carboxamide
• IUPAC Traditional name: N-{[2-chloro-5-(trifluoromethyl)phenyl]methyl}-1-methylpiperidine-2-carboxamide
• Synonyms: N-[2-chloro-5-(trifluoromethyl)benzyl]-1-methylpiperidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.994769
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.252458
• LogD (pH = 7.4): 2.9317799
• Log P: 3.353575
• Molar Refractivity: 80.07 cm^3
• Polarizability: 30.072166 Å^3
• Polar Surface Area: 32.34 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: 2.71
• LOG S: -3.96
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 4