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

• ChemBase ID: 473105
• Molecular Formular: C21H28N6O
• Molecular Mass: 380.48662
• Monoisotopic Mass: 380.23245955
• SMILES: C12(c3c([nH]cn3)CCN1CC(C)C)CCN(Cc1c3c(non3)ccc1)CC2
• Canonical SMILES: CC(CN1CCc2c(C31CCN(CC3)Cc1cccc3c1non3)nc[nH]2)C
• InChI: InChI=1S/C21H28N6O/c1-15(2)12-27-9-6-18-20(23-14-22-18)21(27)7-10-26(11-8-21)13-16-4-3-5-17-19(16)25-28-24-17/h3-5,14-15H,6-13H2,1-2H3,(H,22,23)
• InChIKey: XWXPNRLGMHQPSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.955422
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.5221807
• LogD (pH = 7.4): 1.1586355
• Log P: 2.1825848
• Molar Refractivity: 110.2553 cm^3
• Polarizability: 42.992447 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: 2.35
• LOG S: -2.97
• Polar Surface Area: 74.08 Å^2
• Rotatable Bonds: 4