5-ethyl-1'-(3,4,5-trifluorobenzoyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase ID: 653240
• Molecular Formular: C19H21F3N4O
• Molecular Mass: 378.3914496
• Monoisotopic Mass: 378.16674597
• SMILES: C12(c3c([nH]cn3)CCN1CC)CCN(C(=O)c1cc(c(c(c1)F)F)F)CC2
• Canonical SMILES: CCN1CCc2c(C31CCN(CC3)C(=O)c1cc(F)c(c(c1)F)F)nc[nH]2
• InChI: InChI=1S/C19H21F3N4O/c1-2-26-6-3-15-17(24-11-23-15)19(26)4-7-25(8-5-19)18(27)12-9-13(20)16(22)14(21)10-12/h9-11H,2-8H2,1H3,(H,23,24)
• InChIKey: WBXHCZZINQJZBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.955416
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.216859
• LogD (pH = 7.4): 1.259336
• Log P: 1.7297684
• Molar Refractivity: 96.1612 cm^3
• Polarizability: 35.27963 Å^3
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.72
• LOG S: -3.43
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 2