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

• ChemBase ID: 488549
• Molecular Formular: C22H28N4O3
• Molecular Mass: 396.48272
• Monoisotopic Mass: 396.21614078
• SMILES: C12(c3c([nH]cn3)CCN1CCC)CCN(C(=O)Cc1cc3c(OCO3)cc1)CC2
• Canonical SMILES: CCCN1CCc2c(C31CCN(CC3)C(=O)Cc1ccc3c(c1)OCO3)nc[nH]2
• InChI: InChI=1S/C22H28N4O3/c1-2-8-26-9-5-17-21(24-14-23-17)22(26)6-10-25(11-7-22)20(27)13-16-3-4-18-19(12-16)29-15-28-18/h3-4,12,14H,2,5-11,13,15H2,1H3,(H,23,24)
• InChIKey: XETFHTJOUUYXBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2H-1,3-benzodioxol-5-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-(2H-1,3-benzodioxol-5-yl)-1-{5-propyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}ethanone
• Synonyms: 1'-(1,3-benzodioxol-5-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): -0.8464549
• LogD (pH = 7.4): 0.70342964
• Log P: 1.4275838
• Molar Refractivity: 109.8543 cm^3
• Polarizability: 42.50123 Å^3
• Polar Surface Area: 70.69 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: 2.54
• LOG S: -4.26
• Polar Surface Area: 70.69 Å^2
• Rotatable Bonds: 4