1'-[(3-fluoro-4-methoxyphenyl)methyl]-5-(3-methylbut-2-en-1-yl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase ID: 848562
• Molecular Formular: C23H31FN4O
• Molecular Mass: 398.5168432
• Monoisotopic Mass: 398.24818985
• SMILES: C12(c3c([nH]cn3)CCN1CC=C(C)C)CCN(CC2)Cc1cc(c(cc1)OC)F
• Canonical SMILES: COc1ccc(cc1F)CN1CCC2(CC1)N(CC=C(C)C)CCc1c2nc[nH]1
• InChI: InChI=1S/C23H31FN4O/c1-17(2)6-10-28-11-7-20-22(26-16-25-20)23(28)8-12-27(13-9-23)15-18-4-5-21(29-3)19(24)14-18/h4-6,14,16H,7-13,15H2,1-3H3,(H,25,26)
• InChIKey: GTZABMGJMNKCIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1'-[(3-fluoro-4-methoxyphenyl)methyl]-5-(3-methylbut-2-en-1-yl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC Traditional name: 1'-[(3-fluoro-4-methoxyphenyl)methyl]-5-(3-methylbut-2-en-1-yl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• Synonyms: 1'-(3-fluoro-4-methoxybenzyl)-5-(3-methylbut-2-en-1-yl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.955209
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.584681
• LogD (pH = 7.4): 1.9558836
• Log P: 2.9345357
• Molar Refractivity: 116.2321 cm^3
• Polarizability: 44.11282 Å^3
• Polar Surface Area: 44.39 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: 3.02
• LOG S: -3.68
• Polar Surface Area: 44.39 Å^2
• Rotatable Bonds: 5