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

• ChemBase ID: 420378
• Molecular Formular: C17H19F2N5O
• Molecular Mass: 347.3624664
• Monoisotopic Mass: 347.15576669
• SMILES: C12(c3c([nH]cn3)CCN1C)CCN(C(=O)c1ncc(cc1F)F)CC2
• Canonical SMILES: Fc1cnc(c(c1)F)C(=O)N1CCC2(CC1)N(C)CCc1c2nc[nH]1
• InChI: InChI=1S/C17H19F2N5O/c1-23-5-2-13-15(22-10-21-13)17(23)3-6-24(7-4-17)16(25)14-12(19)8-11(18)9-20-14/h8-10H,2-7H2,1H3,(H,21,22)
• InChIKey: YDAHIKMHCBTWIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1'-(3,5-difluoropyridine-2-carbonyl)-5-methyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC Traditional name: 1'-(3,5-difluoropyridine-2-carbonyl)-5-methyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• Synonyms: 1'-[(3,5-difluoropyridin-2-yl)carbonyl]-5-methyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.95562
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2551072
• LogD (pH = 7.4): 0.10332925
• Log P: 0.39843643
• Molar Refractivity: 88.6673 cm^3
• Polarizability: 32.857403 Å^3
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.41
• LOG S: -2.69
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 1