2-({5-ethyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}carbonyl)pyridin-3-ol

• ChemBase ID: 468725
• Molecular Formular: C18H23N5O2
• Molecular Mass: 341.40752
• Monoisotopic Mass: 341.185175
• SMILES: C12(c3c([nH]cn3)CCN1CC)CCN(C(=O)c1ncccc1O)CC2
• Canonical SMILES: CCN1CCc2c(C31CCN(CC3)C(=O)c1ncccc1O)nc[nH]2
• InChI: InChI=1S/C18H23N5O2/c1-2-23-9-5-13-16(21-12-20-13)18(23)6-10-22(11-7-18)17(25)15-14(24)4-3-8-19-15/h3-4,8,12,24H,2,5-7,9-11H2,1H3,(H,20,21)
• InChIKey: BQRUTYFALQCRAB-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)pyridin-3-ol
• IUPAC Traditional name: 2-({5-ethyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}carbonyl)pyridin-3-ol
• Synonyms: 2-[(5-ethyl-1,5,6,7-tetrahydro-1'H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidin]-1'-yl)carbonyl]pyridin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.228266
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.0435103
• LogD (pH = 7.4): 0.19173434
• Log P: 0.13513473
• Molar Refractivity: 94.964 cm^3
• Polarizability: 35.86526 Å^3
• Polar Surface Area: 85.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.91
• LOG S: -2.47
• Polar Surface Area: 85.35 Å^2
• Rotatable Bonds: 2