5-cyclopropanecarbonyl-1'-(4-fluoro-2-methylbenzoyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase ID: 450780
• Molecular Formular: C22H25FN4O2
• Molecular Mass: 396.4579032
• Monoisotopic Mass: 396.19615428
• SMILES: C12(N(C(=O)C3CC3)CCc3c1nc[nH]3)CCN(C(=O)c1c(cc(cc1)F)C)CC2
• Canonical SMILES: Fc1ccc(c(c1)C)C(=O)N1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C1CC1
• InChI: InChI=1S/C22H25FN4O2/c1-14-12-16(23)4-5-17(14)21(29)26-10-7-22(8-11-26)19-18(24-13-25-19)6-9-27(22)20(28)15-2-3-15/h4-5,12-13,15H,2-3,6-11H2,1H3,(H,24,25)
• InChIKey: XIXKUVAOKUNYAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.349971
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1531148
• LogD (pH = 7.4): 1.5955743
• Log P: 1.6076685
• Molar Refractivity: 107.6914 cm^3
• Polarizability: 40.313343 Å^3
• Polar Surface Area: 69.3 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: 1.2
• LOG S: -3.12
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 2