1-{1'-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}-2-methoxyethan-1-one

• ChemBase ID: 489622
• Molecular Formular: C22H27FN4O2
• Molecular Mass: 398.4737832
• Monoisotopic Mass: 398.21180434
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)COC)CCN(CC2)C/C=C/c1ccc(F)cc1
• Canonical SMILES: COCC(=O)N1CCc2c(C31CCN(CC3)C/C=C/c1ccc(cc1)F)nc[nH]2
• InChI: InChI=1S/C22H27FN4O2/c1-29-15-20(28)27-12-8-19-21(25-16-24-19)22(27)9-13-26(14-10-22)11-2-3-17-4-6-18(23)7-5-17/h2-7,16H,8-15H2,1H3,(H,24,25)/b3-2+
• InChIKey: WVZRYGUNTSIAMU-NSCUHMNNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1'-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}-2-methoxyethan-1-one
• IUPAC Traditional name: 1-{1'-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}-2-methoxyethanone
• Synonyms: 1'-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]-5-(methoxyacetyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.349977
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2159885
• LogD (pH = 7.4): 0.7483088
• Log P: 1.3936495
• Molar Refractivity: 111.6939 cm^3
• Polarizability: 42.138504 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: 1.63
• LOG S: -3.5
• Polar Surface Area: 61.46 Å^2
• Rotatable Bonds: 5