1'-[(2-phenyl-1,3-oxazol-4-yl)methyl]-5-propyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase ID: 668395
• Molecular Formular: C23H29N5O
• Molecular Mass: 391.50926
• Monoisotopic Mass: 391.23721057
• SMILES: C12(c3c([nH]cn3)CCN1CCC)CCN(Cc1nc(oc1)c1ccccc1)CC2
• Canonical SMILES: CCCN1CCc2c(C31CCN(CC3)Cc1coc(n1)c1ccccc1)nc[nH]2
• InChI: InChI=1S/C23H29N5O/c1-2-11-28-12-8-20-21(25-17-24-20)23(28)9-13-27(14-10-23)15-19-16-29-22(26-19)18-6-4-3-5-7-18/h3-7,16-17H,2,8-15H2,1H3,(H,24,25)
• InChIKey: IZOCIDHKGLLDDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1'-[(2-phenyl-1,3-oxazol-4-yl)methyl]-5-propyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC Traditional name: 1'-[(2-phenyl-1,3-oxazol-4-yl)methyl]-5-propyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• Synonyms: 1'-[(2-phenyl-1,3-oxazol-4-yl)methyl]-5-propyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.9554205
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.40667993
• LogD (pH = 7.4): 1.8062661
• Log P: 2.515723
• Molar Refractivity: 124.9957 cm^3
• Polarizability: 44.77089 Å^3
• Polar Surface Area: 61.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.67
• LOG S: -3.32
• Polar Surface Area: 61.19 Å^2
• Rotatable Bonds: 5