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

• ChemBase ID: 787996
• Molecular Formular: C18H22N6O
• Molecular Mass: 338.40688
• Monoisotopic Mass: 338.18550935
• SMILES: c1(nc2c([nH]1)cccc2)C1CN(C(=O)CCc2n(cnn2)C)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nc2c([nH]1)cccc2)CCc1nncn1C
• InChI: InChI=1S/C18H22N6O/c1-23-12-19-22-16(23)8-9-17(25)24-10-4-5-13(11-24)18-20-14-6-2-3-7-15(14)21-18/h2-3,6-7,12-13H,4-5,8-11H2,1H3,(H,20,21)
• InChIKey: FONKXSSLBMGGIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.7275305
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.3425161
• LogD (pH = 7.4): 0.5380206
• Log P: 0.5412697
• Molar Refractivity: 96.0687 cm^3
• Polarizability: 37.142185 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: 1.05
• LOG S: -2.56
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 4