5-cyclopropanecarbonyl-1'-[(3-fluoro-2-methylphenyl)methyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase ID: 626825
• Molecular Formular: C22H27FN4O
• Molecular Mass: 382.4743832
• Monoisotopic Mass: 382.21688972
• SMILES: C12(N(C(=O)C3CC3)CCc3c1nc[nH]3)CCN(Cc1c(c(F)ccc1)C)CC2
• Canonical SMILES: O=C(N1CCc2c(C31CCN(CC3)Cc1cccc(c1C)F)nc[nH]2)C1CC1
• InChI: InChI=1S/C22H27FN4O/c1-15-17(3-2-4-18(15)23)13-26-11-8-22(9-12-26)20-19(24-14-25-20)7-10-27(22)21(28)16-5-6-16/h2-4,14,16H,5-13H2,1H3,(H,24,25)
• InChIKey: ICSXIULXUOSFKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-cyclopropanecarbonyl-1'-[(3-fluoro-2-methylphenyl)methyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC Traditional name: 5-cyclopropanecarbonyl-1'-[(3-fluoro-2-methylphenyl)methyl]-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• Synonyms: 5-(cyclopropylcarbonyl)-1'-(3-fluoro-2-methylbenzyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.350003
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.5448523
• LogD (pH = 7.4): 1.4422683
• Log P: 2.251073
• Molar Refractivity: 107.3623 cm^3
• Polarizability: 40.80232 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: 1.89
• LOG S: -3.6
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 3