2-(1H-1,3-benzodiazol-1-yl)-1-[3-(4H-1,2,4-triazol-3-yl)piperidin-1-yl]ethan-1-one

• ChemBase ID: 669271
• Molecular Formular: C16H18N6O
• Molecular Mass: 310.35372
• Monoisotopic Mass: 310.15420923
• SMILES: n1(cnc2c1cccc2)CC(=O)N1CC(c2nnc[nH]2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nnc[nH]1)Cn1cnc2c1cccc2
• InChI: InChI=1S/C16H18N6O/c23-15(9-22-11-18-13-5-1-2-6-14(13)22)21-7-3-4-12(8-21)16-17-10-19-20-16/h1-2,5-6,10-12H,3-4,7-9H2,(H,17,19,20)
• InChIKey: PEBXSANKSHSIMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-1,3-benzodiazol-1-yl)-1-[3-(4H-1,2,4-triazol-3-yl)piperidin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-(1,3-benzodiazol-1-yl)-1-[3-(4H-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone
• Synonyms: 1-{2-oxo-2-[3-(4H-1,2,4-triazol-3-yl)piperidin-1-yl]ethyl}-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.86359
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.20525616
• LogD (pH = 7.4): 0.062524244
• Log P: 0.07132557
• Molar Refractivity: 86.8193 cm^3
• Polarizability: 33.540592 Å^3
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.68
• LOG S: -2.04
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 3