1-[2-(3-fluorophenyl)ethyl]-N-methyl-N-[2-(oxan-4-yl)ethyl]-6-oxopiperidine-3-carboxamide

• ChemBase ID: 695067
• Molecular Formular: C22H31FN2O3
• Molecular Mass: 390.4915432
• Monoisotopic Mass: 390.23187108
• SMILES: N1(C(=O)CCC(C(=O)N(CCC2CCOCC2)C)C1)CCc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CCN1CC(CCC1=O)C(=O)N(CCC1CCOCC1)C
• InChI: InChI=1S/C22H31FN2O3/c1-24(11-7-17-9-13-28-14-10-17)22(27)19-5-6-21(26)25(16-19)12-8-18-3-2-4-20(23)15-18/h2-4,15,17,19H,5-14,16H2,1H3
• InChIKey: NBBVCMFHLIOEIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(3-fluorophenyl)ethyl]-N-methyl-N-[2-(oxan-4-yl)ethyl]-6-oxopiperidine-3-carboxamide
• IUPAC Traditional name: 1-[2-(3-fluorophenyl)ethyl]-N-methyl-N-[2-(oxan-4-yl)ethyl]-6-oxopiperidine-3-carboxamide
• Synonyms: 1-[2-(3-fluorophenyl)ethyl]-N-methyl-6-oxo-N-[2-(tetrahydro-2H-pyran-4-yl)ethyl]-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0519345
• LogD (pH = 7.4): 2.051935
• Log P: 2.051935
• Molar Refractivity: 107.0126 cm^3
• Polarizability: 41.12297 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.19
• LOG S: -2.95
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 7