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

• ChemBase ID: 763294
• Molecular Formular: C20H24N4O3
• Molecular Mass: 368.42956
• Monoisotopic Mass: 368.18484065
• SMILES: C12(c3c([nH]cn3)CCN1C)CCN(C(=O)Cc1cc3c(OCO3)cc1)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)N(C)CCc1c2nc[nH]1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H24N4O3/c1-23-7-4-15-19(22-12-21-15)20(23)5-8-24(9-6-20)18(25)11-14-2-3-16-17(10-14)27-13-26-16/h2-3,10,12H,4-9,11,13H2,1H3,(H,21,22)
• InChIKey: UCJLNSCTQKDGIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2H-1,3-benzodioxol-5-yl)-1-{5-methyl-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-methyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}ethanone
• Synonyms: 1'-(1,3-benzodioxol-5-ylacetyl)-5-methyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.95562
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.2089517
• LogD (pH = 7.4): 0.19706936
• Log P: 0.54825354
• Molar Refractivity: 100.5817 cm^3
• Polarizability: 38.82571 Å^3
• Polar Surface Area: 70.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.47
• LOG S: -3.14
• Polar Surface Area: 70.69 Å^2
• Rotatable Bonds: 2