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

• ChemBase ID: 469347
• Molecular Formular: C21H27N7O
• Molecular Mass: 393.48538
• Monoisotopic Mass: 393.22770852
• SMILES: n1(nc2c(n1)cccc2)CC(=O)N1CCC2(c3c([nH]cn3)CCN2CCC)CC1
• Canonical SMILES: CCCN1CCc2c(C31CCN(CC3)C(=O)Cn1nc3c(n1)cccc3)nc[nH]2
• InChI: InChI=1S/C21H27N7O/c1-2-10-27-11-7-18-20(23-15-22-18)21(27)8-12-26(13-9-21)19(29)14-28-24-16-5-3-4-6-17(16)25-28/h3-6,15H,2,7-14H2,1H3,(H,22,23)
• InChIKey: PDZYDUSVZRVUKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2H-1,2,3-benzotriazol-2-yl)-1-{5-propyl-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-propyl-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-propyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.955415
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.1161159
• LogD (pH = 7.4): 0.43376893
• Log P: 1.1579227
• Molar Refractivity: 122.4026 cm^3
• Polarizability: 43.467342 Å^3
• Polar Surface Area: 82.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.72
• LOG S: -4.39
• Polar Surface Area: 82.94 Å^2
• Rotatable Bonds: 4