4-{octahydropyrrolo[1,2-a]piperazin-2-yl}-N-(propan-2-yl)pyridine-2-carboxamide

• ChemBase ID: 823667
• Molecular Formular: C16H24N4O
• Molecular Mass: 288.38796
• Monoisotopic Mass: 288.19501141
• SMILES: N1(c2cc(C(=O)NC(C)C)ncc2)CC2N(CC1)CCC2
• Canonical SMILES: CC(NC(=O)c1nccc(c1)N1CCN2C(C1)CCC2)C
• InChI: InChI=1S/C16H24N4O/c1-12(2)18-16(21)15-10-13(5-6-17-15)20-9-8-19-7-3-4-14(19)11-20/h5-6,10,12,14H,3-4,7-9,11H2,1-2H3,(H,18,21)
• InChIKey: ABWCISJBAWJTSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{octahydropyrrolo[1,2-a]piperazin-2-yl}-N-(propan-2-yl)pyridine-2-carboxamide
• IUPAC Traditional name: 4-{hexahydro-1H-pyrrolo[1,2-a]piperazin-2-yl}-N-isopropylpyridine-2-carboxamide
• Synonyms: 4-(hexahydropyrrolo[1,2-a]pyrazin-2(1H)-yl)-N-isopropyl-2-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.693837
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.8472146
• LogD (pH = 7.4): -0.27002224
• Log P: 1.4098511
• Molar Refractivity: 84.3615 cm^3
• Polarizability: 31.887173 Å^3
• Polar Surface Area: 48.47 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: -0.45
• LOG S: -2.23
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 3