1'-(2,1,3-benzoxadiazol-4-ylmethyl)-5-propyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase ID: 698881
• Molecular Formular: C20H26N6O
• Molecular Mass: 366.46004
• Monoisotopic Mass: 366.21680948
• SMILES: C12(c3c([nH]cn3)CCN1CCC)CCN(Cc1c3c(non3)ccc1)CC2
• Canonical SMILES: CCCN1CCc2c(C31CCN(CC3)Cc1cccc3c1non3)nc[nH]2
• InChI: InChI=1S/C20H26N6O/c1-2-9-26-10-6-17-19(22-14-21-17)20(26)7-11-25(12-8-20)13-15-4-3-5-16-18(15)24-27-23-16/h3-5,14H,2,6-13H2,1H3,(H,21,22)
• InChIKey: OTSZBKLMAPUKKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1'-(2,1,3-benzoxadiazol-4-ylmethyl)-5-propyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC Traditional name: 1'-(2,1,3-benzoxadiazol-4-ylmethyl)-5-propyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• Synonyms: 1'-(2,1,3-benzoxadiazol-4-ylmethyl)-5-propyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.955426
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.9284393
• LogD (pH = 7.4): 0.7795441
• Log P: 1.817612
• Molar Refractivity: 105.7837 cm^3
• Polarizability: 41.149227 Å^3
• Polar Surface Area: 74.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.0
• LOG S: -2.56
• Polar Surface Area: 74.08 Å^2
• Rotatable Bonds: 4