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

• ChemBase ID: 846676
• Molecular Formular: C18H22N6O
• Molecular Mass: 338.40688
• Monoisotopic Mass: 338.18550935
• SMILES: c1(nc2c([nH]1)cccc2)C1CN(C(=O)CCCn2ncnc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nc2c([nH]1)cccc2)CCCn1cncn1
• InChI: InChI=1S/C18H22N6O/c25-17(8-4-10-24-13-19-12-20-24)23-9-3-5-14(11-23)18-21-15-6-1-2-7-16(15)22-18/h1-2,6-7,12-14H,3-5,8-11H2,(H,21,22)
• InChIKey: XYHCFPAGWCKVNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.7275305
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.99476063
• LogD (pH = 7.4): 1.1903355
• Log P: 1.1935855
• Molar Refractivity: 106.2835 cm^3
• Polarizability: 37.214314 Å^3
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.01
• LOG S: -2.53
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 5