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

• ChemBase ID: 322660
• Molecular Formular: C21H28N6O
• Molecular Mass: 380.48662
• Monoisotopic Mass: 380.23245955
• SMILES: C12(c3c([nH]cn3)CCN1CCCC)CCN(Cc1c3c(non3)ccc1)CC2
• Canonical SMILES: CCCCN1CCc2c(C31CCN(CC3)Cc1cccc3c1non3)nc[nH]2
• InChI: InChI=1S/C21H28N6O/c1-2-3-10-27-11-7-18-20(23-15-22-18)21(27)8-12-26(13-9-21)14-16-5-4-6-17-19(16)25-28-24-17/h4-6,15H,2-3,7-14H2,1H3,(H,22,23)
• InChIKey: APGFFBILDHIYJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1'-(2,1,3-benzoxadiazol-4-ylmethyl)-5-butyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC Traditional name: 1'-(2,1,3-benzoxadiazol-4-ylmethyl)-5-butyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• Synonyms: 1'-(2,1,3-benzoxadiazol-4-ylmethyl)-5-butyl-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): -1.4586408
• LogD (pH = 7.4): 1.2332116
• Log P: 2.2621808
• Molar Refractivity: 110.3847 cm^3
• Polarizability: 42.992447 Å^3
• Polar Surface Area: 74.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.53
• LOG S: -3.12
• Polar Surface Area: 74.08 Å^2
• Rotatable Bonds: 5