1-[2-(4-chlorophenyl)ethyl]-N-[(2,6-difluorophenyl)methyl]-6-oxopiperidine-3-carboxamide

• ChemBase ID: 389237
• Molecular Formular: C21H21ClF2N2O2
• Molecular Mass: 406.8534464
• Monoisotopic Mass: 406.12596204
• SMILES: N1(C(=O)CCC(C(=O)NCc2c(F)cccc2F)C1)CCc1ccc(Cl)cc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCc1ccc(cc1)Cl)NCc1c(F)cccc1F
• InChI: InChI=1S/C21H21ClF2N2O2/c22-16-7-4-14(5-8-16)10-11-26-13-15(6-9-20(26)27)21(28)25-12-17-18(23)2-1-3-19(17)24/h1-5,7-8,15H,6,9-13H2,(H,25,28)
• InChIKey: WIEIKUYEKPHUAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(4-chlorophenyl)ethyl]-N-[(2,6-difluorophenyl)methyl]-6-oxopiperidine-3-carboxamide
• IUPAC Traditional name: 1-[2-(4-chlorophenyl)ethyl]-N-[(2,6-difluorophenyl)methyl]-6-oxopiperidine-3-carboxamide
• Synonyms: 1-[2-(4-chlorophenyl)ethyl]-N-(2,6-difluorobenzyl)-6-oxo-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.832351
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.5110767
• LogD (pH = 7.4): 3.5110767
• Log P: 3.511077
• Molar Refractivity: 103.7782 cm^3
• Polarizability: 39.452442 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.81
• LOG S: -4.95
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 6