1-[({[4-fluoro-3-(trifluoromethyl)phenyl]methyl}carbamoyl)methyl]piperidine-4-carboxamide

• ChemBase ID: 389410
• Molecular Formular: C16H19F4N3O2
• Molecular Mass: 361.3345728
• Monoisotopic Mass: 361.14133974
• SMILES: c1(C(F)(F)F)c(ccc(c1)CNC(=O)CN1CCC(C(=O)N)CC1)F
• Canonical SMILES: O=C(CN1CCC(CC1)C(=O)N)NCc1ccc(c(c1)C(F)(F)F)F
• InChI: InChI=1S/C16H19F4N3O2/c17-13-2-1-10(7-12(13)16(18,19)20)8-22-14(24)9-23-5-3-11(4-6-23)15(21)25/h1-2,7,11H,3-6,8-9H2,(H2,21,25)(H,22,24)
• InChIKey: VZUTVANTEACGOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[({[4-fluoro-3-(trifluoromethyl)phenyl]methyl}carbamoyl)methyl]piperidine-4-carboxamide
• IUPAC Traditional name: 1-[({[4-fluoro-3-(trifluoromethyl)phenyl]methyl}carbamoyl)methyl]piperidine-4-carboxamide
• Synonyms: 1-(2-{[4-fluoro-3-(trifluoromethyl)benzyl]amino}-2-oxoethyl)-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.077963
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.80733514
• LogD (pH = 7.4): 0.79056066
• Log P: 1.0960778
• Molar Refractivity: 83.7984 cm^3
• Polarizability: 31.076681 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: 0.91
• LOG S: -2.61
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 6