1-{1'-[(2-ethoxyphenyl)methyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}propan-1-one

• ChemBase ID: 639676
• Molecular Formular: C22H30N4O2
• Molecular Mass: 382.4992
• Monoisotopic Mass: 382.23687622
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)CC)CCN(Cc1c(OCC)cccc1)CC2
• Canonical SMILES: CCOc1ccccc1CN1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)CC
• InChI: InChI=1S/C22H30N4O2/c1-3-20(27)26-12-9-18-21(24-16-23-18)22(26)10-13-25(14-11-22)15-17-7-5-6-8-19(17)28-4-2/h5-8,16H,3-4,9-15H2,1-2H3,(H,23,24)
• InChIKey: DDNSGZDCUMREFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1'-[(2-ethoxyphenyl)methyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}propan-1-one
• IUPAC Traditional name: 1-{1'-[(2-ethoxyphenyl)methyl]-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}propan-1-one
• Synonyms: 1'-(2-ethoxybenzyl)-5-propionyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.349998
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.96227217
• LogD (pH = 7.4): 1.0142543
• Log P: 1.7148259
• Molar Refractivity: 110.5442 cm^3
• Polarizability: 42.621796 Å^3
• Polar Surface Area: 61.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.99
• LOG S: -3.69
• Polar Surface Area: 61.46 Å^2
• Rotatable Bonds: 5