2-(2H-1,2,3-benzotriazol-2-yl)-1-{5-methyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}ethan-1-one

• ChemBase ID: 415914
• Molecular Formular: C19H23N7O
• Molecular Mass: 365.43222
• Monoisotopic Mass: 365.19640839
• SMILES: n1(nc2c(n1)cccc2)CC(=O)N1CCC2(c3c([nH]cn3)CCN2C)CC1
• Canonical SMILES: O=C(N1CCC2(CC1)N(C)CCc1c2nc[nH]1)Cn1nc2c(n1)cccc2
• InChI: InChI=1S/C19H23N7O/c1-24-9-6-16-18(21-13-20-16)19(24)7-10-25(11-8-19)17(27)12-26-22-14-4-2-3-5-15(14)23-26/h2-5,13H,6-12H2,1H3,(H,20,21)
• InChIKey: UXMRORUECQNELX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2H-1,2,3-benzotriazol-2-yl)-1-{5-methyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}ethan-1-one
• IUPAC Traditional name: 2-(1,2,3-benzotriazol-2-yl)-1-{5-methyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}ethanone
• Synonyms: 1'-(2H-1,2,3-benzotriazol-2-ylacetyl)-5-methyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.95562
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.4786128
• LogD (pH = 7.4): -0.07259148
• Log P: 0.2785924
• Molar Refractivity: 113.13 cm^3
• Polarizability: 39.78456 Å^3
• Polar Surface Area: 82.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.66
• LOG S: -3.28
• Polar Surface Area: 82.94 Å^2
• Rotatable Bonds: 2