1'-(5-chloro-2-fluorobenzoyl)-5-methyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase ID: 751435
• Molecular Formular: C18H20ClFN4O
• Molecular Mass: 362.8290032
• Monoisotopic Mass: 362.13096718
• SMILES: C12(c3c([nH]cn3)CCN1C)CCN(C(=O)c1c(ccc(c1)Cl)F)CC2
• Canonical SMILES: Clc1ccc(c(c1)C(=O)N1CCC2(CC1)N(C)CCc1c2nc[nH]1)F
• InChI: InChI=1S/C18H20ClFN4O/c1-23-7-4-15-16(22-11-21-15)18(23)5-8-24(9-6-18)17(25)13-10-12(19)2-3-14(13)20/h2-3,10-11H,4-9H2,1H3,(H,21,22)
• InChIKey: LUBDIBCRGCGYTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1'-(5-chloro-2-fluorobenzoyl)-5-methyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC Traditional name: 1'-(5-chloro-2-fluorobenzoyl)-5-methyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• Synonyms: 1'-(5-chloro-2-fluorobenzoyl)-5-methyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.95562
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.004565829
• LogD (pH = 7.4): 1.3790966
• Log P: 1.6916013
• Molar Refractivity: 95.7846 cm^3
• Polarizability: 35.875263 Å^3
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.98
• LOG S: -2.68
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 1