1'-(4-fluoro-2-methylbenzoyl)-5-(2-methylpropyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase ID: 420647
• Molecular Formular: C22H29FN4O
• Molecular Mass: 384.4902632
• Monoisotopic Mass: 384.23253979
• SMILES: C12(c3c([nH]cn3)CCN1CC(C)C)CCN(C(=O)c1c(cc(cc1)F)C)CC2
• Canonical SMILES: CC(CN1CCc2c(C31CCN(CC3)C(=O)c1ccc(cc1C)F)nc[nH]2)C
• InChI: InChI=1S/C22H29FN4O/c1-15(2)13-27-9-6-19-20(25-14-24-19)22(27)7-10-26(11-8-22)21(28)18-5-4-17(23)12-16(18)3/h4-5,12,14-15H,6-11,13H2,1-3H3,(H,24,25)
• InChIKey: YKZUOLUNABTQFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1'-(4-fluoro-2-methylbenzoyl)-5-(2-methylpropyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC Traditional name: 1'-(4-fluoro-2-methylbenzoyl)-5-(2-methylpropyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• Synonyms: 1'-(4-fluoro-2-methylbenzoyl)-5-isobutyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.955417
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.29882765
• LogD (pH = 7.4): 1.868056
• Log P: 2.8452811
• Molar Refractivity: 109.7652 cm^3
• Polarizability: 41.23688 Å^3
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.7
• LOG S: -4.31
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 3