2-(5-fluoro-1H-1,3-benzodiazol-2-yl)-N-phenylpiperidine-1-carboxamide

• ChemBase ID: 518942
• Molecular Formular: C19H19FN4O
• Molecular Mass: 338.3787632
• Monoisotopic Mass: 338.15428947
• SMILES: c1(nc2c([nH]1)ccc(c2)F)C1N(C(=O)Nc2ccccc2)CCCC1
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)C1CCCCN1C(=O)Nc1ccccc1
• InChI: InChI=1S/C19H19FN4O/c20-13-9-10-15-16(12-13)23-18(22-15)17-8-4-5-11-24(17)19(25)21-14-6-2-1-3-7-14/h1-3,6-7,9-10,12,17H,4-5,8,11H2,(H,21,25)(H,22,23)
• InChIKey: OPTOXQPPCSLKSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-fluoro-1H-1,3-benzodiazol-2-yl)-N-phenylpiperidine-1-carboxamide
• IUPAC Traditional name: 2-(5-fluoro-1H-1,3-benzodiazol-2-yl)-N-phenylpiperidine-1-carboxamide
• Synonyms: 2-(5-fluoro-1H-benzimidazol-2-yl)-N-phenyl-1-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.46053
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.5046926
• LogD (pH = 7.4): 3.6120777
• Log P: 3.613685
• Molar Refractivity: 94.3449 cm^3
• Polarizability: 36.53667 Å^3
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.97
• LOG S: -4.2
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 2