3-[4-(5-fluoro-1H-1,3-benzodiazol-2-yl)piperidine-1-carbonyl]piperidine-1-carboxamide

• ChemBase ID: 395255
• Molecular Formular: C19H24FN5O2
• Molecular Mass: 373.4245632
• Monoisotopic Mass: 373.19140325
• SMILES: n1c([nH]c2c1cc(cc2)F)C1CCN(C(=O)C2CN(C(=O)N)CCC2)CC1
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)C1CCN(CC1)C(=O)C1CCCN(C1)C(=O)N
• InChI: InChI=1S/C19H24FN5O2/c20-14-3-4-15-16(10-14)23-17(22-15)12-5-8-24(9-6-12)18(26)13-2-1-7-25(11-13)19(21)27/h3-4,10,12-13H,1-2,5-9,11H2,(H2,21,27)(H,22,23)
• InChIKey: LNCOWJVWOAVRDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(5-fluoro-1H-1,3-benzodiazol-2-yl)piperidine-1-carbonyl]piperidine-1-carboxamide
• IUPAC Traditional name: 3-[4-(5-fluoro-1H-1,3-benzodiazol-2-yl)piperidine-1-carbonyl]piperidine-1-carboxamide
• Synonyms: 3-{[4-(5-fluoro-1H-benzimidazol-2-yl)-1-piperidinyl]carbonyl}-1-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.8319
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.56323105
• LogD (pH = 7.4): 0.77115995
• Log P: 0.7746729
• Molar Refractivity: 98.1433 cm^3
• Polarizability: 38.521008 Å^3
• Polar Surface Area: 95.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.53
• LOG S: -2.38
• Polar Surface Area: 95.32 Å^2
• Rotatable Bonds: 2