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

• ChemBase ID: 513436
• Molecular Formular: C22H30N4O2
• Molecular Mass: 382.4992
• Monoisotopic Mass: 382.23687622
• SMILES: C12(c3c([nH]cn3)CCN1CCCC)CCN(CC2)Cc1cc2c(OCO2)cc1
• Canonical SMILES: CCCCN1CCc2c(C31CCN(CC3)Cc1ccc3c(c1)OCO3)nc[nH]2
• InChI: InChI=1S/C22H30N4O2/c1-2-3-9-26-10-6-18-21(24-15-23-18)22(26)7-11-25(12-8-22)14-17-4-5-19-20(13-17)28-16-27-19/h4-5,13,15H,2-3,6-12,14,16H2,1H3,(H,23,24)
• InChIKey: LFHMMBUJRCXMFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1'-(2H-1,3-benzodioxol-5-ylmethyl)-5-butyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC Traditional name: 1'-(2H-1,3-benzodioxol-5-ylmethyl)-5-butyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• Synonyms: 1'-(1,3-benzodioxol-5-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): -1.1951686
• LogD (pH = 7.4): 1.501754
• Log P: 2.5353916
• Molar Refractivity: 110.0748 cm^3
• Polarizability: 42.808743 Å^3
• Polar Surface Area: 53.62 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.92
• LOG S: -3.47
• Polar Surface Area: 53.62 Å^2
• Rotatable Bonds: 5