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

• ChemBase ID: 461623
• Molecular Formular: C17H21N7O
• Molecular Mass: 339.39494
• Monoisotopic Mass: 339.18075833
• SMILES: c1(nc2c([nH]1)cccc2)C1CN(C(=O)CCCn2nnnc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nc2c([nH]1)cccc2)CCCn1cnnn1
• InChI: InChI=1S/C17H21N7O/c25-16(8-4-10-24-12-18-21-22-24)23-9-3-5-13(11-23)17-19-14-6-1-2-7-15(14)20-17/h1-2,6-7,12-13H,3-5,8-11H2,(H,19,20)
• InChIKey: CGKHZBPDXKRBBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.7275305
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.6331311
• LogD (pH = 7.4): 0.8284641
• Log P: 0.831711
• Molar Refractivity: 105.6826 cm^3
• Polarizability: 36.35745 Å^3
• Polar Surface Area: 92.59 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.28
• LOG S: -2.77
• Polar Surface Area: 92.59 Å^2
• Rotatable Bonds: 5