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

• ChemBase ID: 401160
• Molecular Formular: C23H26N4O2
• Molecular Mass: 390.47814
• Monoisotopic Mass: 390.20557609
• SMILES: C12(N(C(=O)C3CC3)CCc3c1nc[nH]3)CCN(C(=O)c1ccc(C=C)cc1)CC2
• Canonical SMILES: C=Cc1ccc(cc1)C(=O)N1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C1CC1
• InChI: InChI=1S/C23H26N4O2/c1-2-16-3-5-17(6-4-16)21(28)26-13-10-23(11-14-26)20-19(24-15-25-20)9-12-27(23)22(29)18-7-8-18/h2-6,15,18H,1,7-14H2,(H,24,25)
• InChIKey: KHWMZTNSNXMUFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-cyclopropanecarbonyl-1'-(4-ethenylbenzoyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC Traditional name: 5-cyclopropanecarbonyl-1'-(4-ethenylbenzoyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• Synonyms: 5-(cyclopropylcarbonyl)-1'-(4-vinylbenzoyl)-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): 1.2336936
• LogD (pH = 7.4): 1.6761531
• Log P: 1.6882473
• Molar Refractivity: 112.1201 cm^3
• Polarizability: 42.35833 Å^3
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.0
• LOG S: -2.9
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 3