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

• ChemBase ID: 635273
• Molecular Formular: C21H23ClN4O2
• Molecular Mass: 398.88592
• Monoisotopic Mass: 398.15095368
• SMILES: C12(N(C(=O)C3CC3)CCc3c1nc[nH]3)CCN(C(=O)c1c(Cl)cccc1)CC2
• Canonical SMILES: O=C(N1CCc2c(C31CCN(CC3)C(=O)c1ccccc1Cl)nc[nH]2)C1CC1
• InChI: InChI=1S/C21H23ClN4O2/c22-16-4-2-1-3-15(16)20(28)25-11-8-21(9-12-25)18-17(23-13-24-18)7-10-26(21)19(27)14-5-6-14/h1-4,13-14H,5-12H2,(H,23,24)
• InChIKey: IQMLWTCRXSEORB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1'-(2-chlorobenzoyl)-5-cyclopropanecarbonyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC Traditional name: 1'-(2-chlorobenzoyl)-5-cyclopropanecarbonyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• Synonyms: 1'-(2-chlorobenzoyl)-5-(cyclopropylcarbonyl)-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): 1.1010363
• LogD (pH = 7.4): 1.5434957
• Log P: 1.5555899
• Molar Refractivity: 107.2386 cm^3
• Polarizability: 40.76378 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: 1.62
• LOG S: -3.49
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 2