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

• ChemBase ID: 863756
• Molecular Formular: C20H24N4O3
• Molecular Mass: 368.42956
• Monoisotopic Mass: 368.18484065
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)C)CCN(CC2)Cc1cc2c(OCO2)cc1
• Canonical SMILES: CC(=O)N1CCc2c(C31CCN(CC3)Cc1ccc3c(c1)OCO3)nc[nH]2
• InChI: InChI=1S/C20H24N4O3/c1-14(25)24-7-4-16-19(22-12-21-16)20(24)5-8-23(9-6-20)11-15-2-3-17-18(10-15)27-13-26-17/h2-3,10,12H,4-9,11,13H2,1H3,(H,21,22)
• InChIKey: BWKGWGSAGFTPTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1'-(2H-1,3-benzodioxol-5-ylmethyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]ethan-1-one
• IUPAC Traditional name: 1-[1'-(2H-1,3-benzodioxol-5-ylmethyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]ethanone
• Synonyms: 5-acetyl-1'-(1,3-benzodioxol-5-ylmethyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.349996
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.1337357
• LogD (pH = 7.4): -0.16996916
• Log P: 0.43838683
• Molar Refractivity: 100.4724 cm^3
• Polarizability: 38.900143 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: 0.87
• LOG S: -2.63
• Polar Surface Area: 70.69 Å^2
• Rotatable Bonds: 2