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

• ChemBase ID: 695693
• Molecular Formular: C21H29FN4O
• Molecular Mass: 372.4795632
• Monoisotopic Mass: 372.23253979
• SMILES: C12(c3c([nH]cn3)CCN1CCC)CCN(Cc1c(ccc(c1)OC)F)CC2
• Canonical SMILES: CCCN1CCc2c(C31CCN(CC3)Cc1cc(OC)ccc1F)nc[nH]2
• InChI: InChI=1S/C21H29FN4O/c1-3-9-26-10-6-19-20(24-15-23-19)21(26)7-11-25(12-8-21)14-16-13-17(27-2)4-5-18(16)22/h4-5,13,15H,3,6-12,14H2,1-2H3,(H,23,24)
• InChIKey: MWYJMRLRZHLRFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.955424
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2126207
• LogD (pH = 7.4): 1.4878942
• Log P: 2.45262
• Molar Refractivity: 106.3865 cm^3
• Polarizability: 40.672726 Å^3
• Polar Surface Area: 44.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.57
• LOG S: -3.1
• Polar Surface Area: 44.39 Å^2
• Rotatable Bonds: 5