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

• ChemBase ID: 757968
• Molecular Formular: C21H23F3N4O
• Molecular Mass: 404.4287296
• Monoisotopic Mass: 404.18239604
• SMILES: C12(N(C(=O)C3CC3)CCc3c1nc[nH]3)CCN(Cc1cc(c(c(c1)F)F)F)CC2
• Canonical SMILES: O=C(N1CCc2c(C31CCN(CC3)Cc1cc(F)c(c(c1)F)F)nc[nH]2)C1CC1
• InChI: InChI=1S/C21H23F3N4O/c22-15-9-13(10-16(23)18(15)24)11-27-7-4-21(5-8-27)19-17(25-12-26-19)3-6-28(21)20(29)14-1-2-14/h9-10,12,14H,1-8,11H2,(H,25,26)
• InChIKey: IXFFMGYSYVCULX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 3
• H Acceptors: 3
• H Donor: 1
• Log P: 1.39
• LOG S: -3.33
• Polar Surface Area: 52.23 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 12.349978
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.40533182
• LogD (pH = 7.4): 1.9042583
• Log P: 2.0230553
• Molar Refractivity: 102.7539 cm^3
• Polarizability: 38.489998 Å^3
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 3