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

• ChemBase ID: 667974
• Molecular Formular: C23H25FN4O2
• Molecular Mass: 408.4686032
• Monoisotopic Mass: 408.19615428
• SMILES: n1c([nH]c2c1cccc2)CCNC(=O)C1CN(C(=O)CC1)CCc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CCN1CC(CCC1=O)C(=O)NCCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C23H25FN4O2/c24-18-5-3-4-16(14-18)11-13-28-15-17(8-9-22(28)29)23(30)25-12-10-21-26-19-6-1-2-7-20(19)27-21/h1-7,14,17H,8-13,15H2,(H,25,30)(H,26,27)
• InChIKey: IJDMHUXFJXAQET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.805543
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.1340597
• LogD (pH = 7.4): 2.3569217
• Log P: 2.3607676
• Molar Refractivity: 111.6939 cm^3
• Polarizability: 43.99017 Å^3
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.57
• LOG S: -4.85
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 7