N-[2-(6-fluoro-1H-1,3-benzodiazol-2-yl)ethyl]-1-(2-methoxyacetyl)piperidine-4-carboxamide

• ChemBase ID: 689803
• Molecular Formular: C18H23FN4O3
• Molecular Mass: 362.3986232
• Monoisotopic Mass: 362.17541884
• SMILES: n1c([nH]c2c1ccc(c2)F)CCNC(=O)C1CCN(C(=O)COC)CC1
• Canonical SMILES: COCC(=O)N1CCC(CC1)C(=O)NCCc1nc2c([nH]1)cc(cc2)F
• InChI: InChI=1S/C18H23FN4O3/c1-26-11-17(24)23-8-5-12(6-9-23)18(25)20-7-4-16-21-14-3-2-13(19)10-15(14)22-16/h2-3,10,12H,4-9,11H2,1H3,(H,20,25)(H,21,22)
• InChIKey: BFYACZBZJDEMTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(6-fluoro-1H-1,3-benzodiazol-2-yl)ethyl]-1-(2-methoxyacetyl)piperidine-4-carboxamide
• IUPAC Traditional name: N-[2-(5-fluoro-3H-1,3-benzodiazol-2-yl)ethyl]-1-(2-methoxyacetyl)piperidine-4-carboxamide
• Synonyms: N-[2-(6-fluoro-1H-benzimidazol-2-yl)ethyl]-1-(methoxyacetyl)-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.404691
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.070219696
• LogD (pH = 7.4): 0.19159843
• Log P: 0.19639878
• Molar Refractivity: 93.5794 cm^3
• Polarizability: 36.976242 Å^3
• Polar Surface Area: 87.32 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.58
• LOG S: -2.34
• Polar Surface Area: 87.32 Å^2
• Rotatable Bonds: 6