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

• ChemBase ID: 512870
• Molecular Formular: C17H20N6O
• Molecular Mass: 324.3803
• Monoisotopic Mass: 324.16985929
• SMILES: c1(nc2c([nH]1)cccc2)C1CN(C(=O)CCn2cnnc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nc2c([nH]1)cccc2)CCn1cnnc1
• InChI: InChI=1S/C17H20N6O/c24-16(7-9-22-11-18-19-12-22)23-8-3-4-13(10-23)17-20-14-5-1-2-6-15(14)21-17/h1-2,5-6,11-13H,3-4,7-10H2,(H,20,21)
• InChIKey: PBYNKHOPRGJPNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-3-(4H-1,2,4-triazol-4-yl)propan-1-one
• IUPAC Traditional name: 1-[3-(1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-3-(1,2,4-triazol-4-yl)propan-1-one
• Synonyms: 2-{1-[3-(4H-1,2,4-triazol-4-yl)propanoyl]-3-piperidinyl}-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.7275305
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.10948308
• LogD (pH = 7.4): 0.3050879
• Log P: 0.3083383
• Molar Refractivity: 91.5187 cm^3
• Polarizability: 35.381653 Å^3
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.79
• LOG S: -2.24
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 4