1-(carbamoylmethyl)-N-{[2-chloro-5-(trifluoromethyl)phenyl]methyl}piperidine-3-carboxamide

• ChemBase ID: 593493
• Molecular Formular: C16H19ClF3N3O2
• Molecular Mass: 377.7891696
• Monoisotopic Mass: 377.1117892
• SMILES: C(c1cc(c(cc1)Cl)CNC(=O)C1CN(CC(=O)N)CCC1)(F)(F)F
• Canonical SMILES: NC(=O)CN1CCCC(C1)C(=O)NCc1cc(ccc1Cl)C(F)(F)F
• InChI: InChI=1S/C16H19ClF3N3O2/c17-13-4-3-12(16(18,19)20)6-11(13)7-22-15(25)10-2-1-5-23(8-10)9-14(21)24/h3-4,6,10H,1-2,5,7-9H2,(H2,21,24)(H,22,25)
• InChIKey: BXEYXGLKXQTCBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(carbamoylmethyl)-N-{[2-chloro-5-(trifluoromethyl)phenyl]methyl}piperidine-3-carboxamide
• IUPAC Traditional name: 1-(carbamoylmethyl)-N-{[2-chloro-5-(trifluoromethyl)phenyl]methyl}piperidine-3-carboxamide
• Synonyms: 1-(2-amino-2-oxoethyl)-N-[2-chloro-5-(trifluoromethyl)benzyl]piperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.257421
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.35728568
• LogD (pH = 7.4): 1.3112445
• Log P: 1.713328
• Molar Refractivity: 88.2328 cm^3
• Polarizability: 33.220745 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.48
• LOG S: -3.22
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 6