2-(2H-1,2,3-benzotriazol-2-yl)-1-[2-(pyridin-2-yl)piperidin-1-yl]ethan-1-one

• ChemBase ID: 616691
• Molecular Formular: C18H19N5O
• Molecular Mass: 321.37636
• Monoisotopic Mass: 321.15896025
• SMILES: n1(nc2c(n1)cccc2)CC(=O)N1C(c2ncccc2)CCCC1
• Canonical SMILES: O=C(N1CCCCC1c1ccccn1)Cn1nc2c(n1)cccc2
• InChI: InChI=1S/C18H19N5O/c24-18(13-23-20-14-7-1-2-8-15(14)21-23)22-12-6-4-10-17(22)16-9-3-5-11-19-16/h1-3,5,7-9,11,17H,4,6,10,12-13H2
• InChIKey: KGCMCHYHEHYDIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2H-1,2,3-benzotriazol-2-yl)-1-[2-(pyridin-2-yl)piperidin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-(1,2,3-benzotriazol-2-yl)-1-[2-(pyridin-2-yl)piperidin-1-yl]ethanone
• Synonyms: 2-[2-oxo-2-(2-pyridin-2-ylpiperidin-1-yl)ethyl]-2H-1,2,3-benzotriazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.241298
• LogD (pH = 7.4): 2.255388
• Log P: 2.255571
• Molar Refractivity: 101.1172 cm^3
• Polarizability: 35.829926 Å^3
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.63
• LOG S: -2.49
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 3