5-ethyl-1'-{[3-(morpholin-4-yl)phenyl]methyl}-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase ID: 576755
• Molecular Formular: C23H33N5O
• Molecular Mass: 395.54102
• Monoisotopic Mass: 395.2685107
• SMILES: C12(c3c([nH]cn3)CCN1CC)CCN(CC2)Cc1cc(N2CCOCC2)ccc1
• Canonical SMILES: CCN1CCc2c(C31CCN(CC3)Cc1cccc(c1)N1CCOCC1)nc[nH]2
• InChI: InChI=1S/C23H33N5O/c1-2-28-9-6-21-22(25-18-24-21)23(28)7-10-26(11-8-23)17-19-4-3-5-20(16-19)27-12-14-29-15-13-27/h3-5,16,18H,2,6-15,17H2,1H3,(H,24,25)
• InChIKey: QFYVDXUYYFJZIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethyl-1'-{[3-(morpholin-4-yl)phenyl]methyl}-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC Traditional name: 5-ethyl-1'-{[3-(morpholin-4-yl)phenyl]methyl}-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• Synonyms: 5-ethyl-1'-(3-morpholin-4-ylbenzyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.955431
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.0180078
• LogD (pH = 7.4): 0.72703224
• Log P: 1.8346103
• Molar Refractivity: 118.686 cm^3
• Polarizability: 45.136154 Å^3
• Polar Surface Area: 47.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.14
• LOG S: -2.05
• Polar Surface Area: 47.63 Å^2
• Rotatable Bonds: 4