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

• ChemBase ID: 843289
• Molecular Formular: C21H26FN3O2S
• Molecular Mass: 403.5134432
• Monoisotopic Mass: 403.17297631
• SMILES: N1(C(=O)CCC(C(=O)NCCc2nc(cs2)CC)C1)CCc1cc(F)ccc1
• Canonical SMILES: CCc1csc(n1)CCNC(=O)C1CCC(=O)N(C1)CCc1cccc(c1)F
• InChI: InChI=1S/C21H26FN3O2S/c1-2-18-14-28-19(24-18)8-10-23-21(27)16-6-7-20(26)25(13-16)11-9-15-4-3-5-17(22)12-15/h3-5,12,14,16H,2,6-11,13H2,1H3,(H,23,27)
• InChIKey: GBTCGOQWGKTOJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-ethyl-1,3-thiazol-2-yl)ethyl]-1-[2-(3-fluorophenyl)ethyl]-6-oxopiperidine-3-carboxamide
• IUPAC Traditional name: N-[2-(4-ethyl-1,3-thiazol-2-yl)ethyl]-1-[2-(3-fluorophenyl)ethyl]-6-oxopiperidine-3-carboxamide
• Synonyms: N-[2-(4-ethyl-1,3-thiazol-2-yl)ethyl]-1-[2-(3-fluorophenyl)ethyl]-6-oxo-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.795383
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5649629
• LogD (pH = 7.4): 2.565205
• Log P: 2.5652082
• Molar Refractivity: 107.2102 cm^3
• Polarizability: 41.103046 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.5
• LOG S: -4.92
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 7