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

• ChemBase ID: 446369
• Molecular Formular: C21H27FN4
• Molecular Mass: 354.4642832
• Monoisotopic Mass: 354.2219751
• SMILES: C12(c3c([nH]cn3)CCN1CC)CCN(CC2)C/C=C/c1ccc(F)cc1
• Canonical SMILES: CCN1CCc2c(C31CCN(CC3)C/C=C/c1ccc(cc1)F)nc[nH]2
• InChI: InChI=1S/C21H27FN4/c1-2-26-13-9-19-20(24-16-23-19)21(26)10-14-25(15-11-21)12-3-4-17-5-7-18(22)8-6-17/h3-8,16H,2,9-15H2,1H3,(H,23,24)/b4-3+
• InChIKey: RJCOSNFGZJGCSU-ONEGZZNKSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.955436
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.81170595
• LogD (pH = 7.4): 1.5118976
• Log P: 2.6976845
• Molar Refractivity: 105.7179 cm^3
• Polarizability: 39.83126 Å^3
• Polar Surface Area: 35.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.72
• LOG S: -3.1
• Polar Surface Area: 35.16 Å^2
• Rotatable Bonds: 4