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

• ChemBase ID: 830815
• Molecular Formular: C23H31FN4
• Molecular Mass: 382.5174432
• Monoisotopic Mass: 382.25327523
• SMILES: C12(c3c([nH]cn3)CCN1CC(C)C)CCN(CC2)C/C=C/c1ccc(F)cc1
• Canonical SMILES: CC(CN1CCc2c(C31CCN(CC3)C/C=C/c1ccc(cc1)F)nc[nH]2)C
• InChI: InChI=1S/C23H31FN4/c1-18(2)16-28-13-9-21-22(26-17-25-21)23(28)10-14-27(15-11-23)12-3-4-19-5-7-20(24)8-6-19/h3-8,17-18H,9-16H2,1-2H3,(H,25,26)/b4-3+
• InChIKey: ZCNRFSVGIGALJZ-ONEGZZNKSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.955428
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.13119307
• LogD (pH = 7.4): 2.4194179
• Log P: 3.5851798
• Molar Refractivity: 114.7135 cm^3
• Polarizability: 43.51778 Å^3
• Polar Surface Area: 35.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.6
• LOG S: -4.05
• Polar Surface Area: 35.16 Å^2
• Rotatable Bonds: 5