N-(2-ethyl-1H-1,3-benzodiazol-6-yl)-3-(pyridine-2-carbonyl)piperidine-1-carboxamide

• ChemBase ID: 737696
• Molecular Formular: C21H23N5O2
• Molecular Mass: 377.43962
• Monoisotopic Mass: 377.185175
• SMILES: C(=O)(N1CC(C(=O)c2ncccc2)CCC1)Nc1cc2[nH]c(nc2cc1)CC
• Canonical SMILES: CCc1nc2c([nH]1)cc(cc2)NC(=O)N1CCCC(C1)C(=O)c1ccccn1
• InChI: InChI=1S/C21H23N5O2/c1-2-19-24-16-9-8-15(12-18(16)25-19)23-21(28)26-11-5-6-14(13-26)20(27)17-7-3-4-10-22-17/h3-4,7-10,12,14H,2,5-6,11,13H2,1H3,(H,23,28)(H,24,25)
• InChIKey: FBIPGPOLBUFQKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-ethyl-1H-1,3-benzodiazol-6-yl)-3-(pyridine-2-carbonyl)piperidine-1-carboxamide
• IUPAC Traditional name: N-(2-ethyl-3H-1,3-benzodiazol-5-yl)-3-(pyridine-2-carbonyl)piperidine-1-carboxamide
• Synonyms: N-(2-ethyl-1H-benzimidazol-6-yl)-3-(pyridin-2-ylcarbonyl)piperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.244912
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.865827
• LogD (pH = 7.4): 2.5592203
• Log P: 2.5860567
• Molar Refractivity: 106.8853 cm^3
• Polarizability: 41.493195 Å^3
• Polar Surface Area: 90.98 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.93
• LOG S: -3.6
• Polar Surface Area: 90.98 Å^2
• Rotatable Bonds: 4