N-[3-fluoro-5-(trifluoromethyl)phenyl]-4-(pyrrolidine-1-carbonyl)piperidine-1-carboxamide

• ChemBase ID: 836532
• Molecular Formular: C18H21F4N3O2
• Molecular Mass: 387.3718528
• Monoisotopic Mass: 387.15698981
• SMILES: C(=O)(N1CCC(C(=O)N2CCCC2)CC1)Nc1cc(C(F)(F)F)cc(c1)F
• Canonical SMILES: Fc1cc(NC(=O)N2CCC(CC2)C(=O)N2CCCC2)cc(c1)C(F)(F)F
• InChI: InChI=1S/C18H21F4N3O2/c19-14-9-13(18(20,21)22)10-15(11-14)23-17(27)25-7-3-12(4-8-25)16(26)24-5-1-2-6-24/h9-12H,1-8H2,(H,23,27)
• InChIKey: KEEHIVAQHMIFRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-fluoro-5-(trifluoromethyl)phenyl]-4-(pyrrolidine-1-carbonyl)piperidine-1-carboxamide
• IUPAC Traditional name: N-[3-fluoro-5-(trifluoromethyl)phenyl]-4-(pyrrolidine-1-carbonyl)piperidine-1-carboxamide
• Synonyms: N-[3-fluoro-5-(trifluoromethyl)phenyl]-4-(pyrrolidin-1-ylcarbonyl)piperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.676605
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4646304
• LogD (pH = 7.4): 2.4646287
• Log P: 2.4646308
• Molar Refractivity: 93.1197 cm^3
• Polarizability: 33.63556 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.96
• LOG S: -4.55
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 3