2-({5-ethyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}carbonyl)-N,N-dimethylaniline

• ChemBase ID: 547599
• Molecular Formular: C21H29N5O
• Molecular Mass: 367.48786
• Monoisotopic Mass: 367.23721057
• SMILES: C12(c3c([nH]cn3)CCN1CC)CCN(C(=O)c1c(N(C)C)cccc1)CC2
• Canonical SMILES: CCN1CCc2c(C31CCN(CC3)C(=O)c1ccccc1N(C)C)nc[nH]2
• InChI: InChI=1S/C21H29N5O/c1-4-26-12-9-17-19(23-15-22-17)21(26)10-13-25(14-11-21)20(27)16-7-5-6-8-18(16)24(2)3/h5-8,15H,4,9-14H2,1-3H3,(H,22,23)
• InChIKey: RNYTXYRLZREGLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({5-ethyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}carbonyl)-N,N-dimethylaniline
• IUPAC Traditional name: 2-({5-ethyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}carbonyl)-N,N-dimethylaniline
• Synonyms: 2-[(5-ethyl-1,5,6,7-tetrahydro-1'H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidin]-1'-yl)carbonyl]-N,N-dimethylaniline

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.955416
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.57352597
• LogD (pH = 7.4): 0.9139589
• Log P: 1.4097065
• Molar Refractivity: 109.9406 cm^3
• Polarizability: 40.952377 Å^3
• Polar Surface Area: 55.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.06
• LOG S: -2.79
• Polar Surface Area: 55.47 Å^2
• Rotatable Bonds: 3