3-(1H-1,3-benzodiazol-2-yl)-N-(1-ethyl-1H-1,2,4-triazol-3-yl)piperidine-1-carboxamide

• ChemBase ID: 859060
• Molecular Formular: C17H21N7O
• Molecular Mass: 339.39494
• Monoisotopic Mass: 339.18075833
• SMILES: c1(nc2c([nH]1)cccc2)C1CN(C(=O)Nc2ncn(n2)CC)CCC1
• Canonical SMILES: CCn1cnc(n1)NC(=O)N1CCCC(C1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C17H21N7O/c1-2-24-11-18-16(22-24)21-17(25)23-9-5-6-12(10-23)15-19-13-7-3-4-8-14(13)20-15/h3-4,7-8,11-12H,2,5-6,9-10H2,1H3,(H,19,20)(H,21,22,25)
• InChIKey: UUSQSMSZYWTHSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-1,3-benzodiazol-2-yl)-N-(1-ethyl-1H-1,2,4-triazol-3-yl)piperidine-1-carboxamide
• IUPAC Traditional name: 3-(1H-1,3-benzodiazol-2-yl)-N-(1-ethyl-1,2,4-triazol-3-yl)piperidine-1-carboxamide
• Synonyms: 3-(1H-benzimidazol-2-yl)-N-(1-ethyl-1H-1,2,4-triazol-3-yl)piperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.382008
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.738056
• LogD (pH = 7.4): 1.9333593
• Log P: 1.9366298
• Molar Refractivity: 107.1566 cm^3
• Polarizability: 36.4265 Å^3
• Polar Surface Area: 91.73 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.75
• LOG S: -3.17
• Polar Surface Area: 91.73 Å^2
• Rotatable Bonds: 3