2-(2H-1,2,3-benzotriazol-2-yl)-1-{4-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}ethan-1-one

• ChemBase ID: 449826
• Molecular Formular: C17H21N7O
• Molecular Mass: 339.39494
• Monoisotopic Mass: 339.18075833
• SMILES: n1(nc2c(n1)cccc2)CC(=O)N1CCC(Cc2n(cnn2)C)CC1
• Canonical SMILES: O=C(N1CCC(CC1)Cc1nncn1C)Cn1nc2c(n1)cccc2
• InChI: InChI=1S/C17H21N7O/c1-22-12-18-19-16(22)10-13-6-8-23(9-7-13)17(25)11-24-20-14-4-2-3-5-15(14)21-24/h2-5,12-13H,6-11H2,1H3
• InChIKey: KRSXXWUXYKOLMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2H-1,2,3-benzotriazol-2-yl)-1-{4-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}ethan-1-one
• IUPAC Traditional name: 2-(1,2,3-benzotriazol-2-yl)-1-{4-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}ethanone
• Synonyms: 2-(2-{4-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}-2-oxoethyl)-2H-1,2,3-benzotriazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.33015668
• LogD (pH = 7.4): 0.33108687
• Log P: 0.33109877
• Molar Refractivity: 106.1761 cm^3
• Polarizability: 36.194973 Å^3
• Polar Surface Area: 81.73 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.32
• LOG S: -3.26
• Polar Surface Area: 81.73 Å^2
• Rotatable Bonds: 4