4-{octahydropyrrolo[1,2-a]piperazin-2-yl}-2,2-diphenylbutanamide

• ChemBase ID: 129008
• Molecular Formular: C23H29N3O
• Molecular Mass: 363.49586
• Monoisotopic Mass: 363.23106256
• SMILES: O=C(N)C(c1ccccc1)(c1ccccc1)CCN1CC2N(CCC2)CC1
• Canonical SMILES: NC(=O)C(c1ccccc1)(c1ccccc1)CCN1CCN2C(C1)CCC2
• InChI: InChI=1S/C23H29N3O/c24-22(27)23(19-8-3-1-4-9-19,20-10-5-2-6-11-20)13-15-25-16-17-26-14-7-12-21(26)18-25/h1-6,8-11,21H,7,12-18H2,(H2,24,27)
• InChIKey: SEINJQWGYXAADT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{octahydropyrrolo[1,2-a]piperazin-2-yl}-2,2-diphenylbutanamide
• IUPAC Traditional name: pirolazamide
• Synonyms: Pirolazamide

Database IDs

• CAS Number: 39186-49-7
• PubChem SID: 162223310
• PubChem CID: 71442
• Chemspider ID: 64526
• KEGG ID: D05509
• Unique Ingredient Identifier: GQN5BVM24W
• Wikipedia Title: Pirolazamide

CALCULATED PROPERTIES

• Polarizability: 43.014458 Å^3
• Polar Surface Area: 49.57 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 16.365576
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.39592266
• LogD (pH = 7.4): 0.61937517
• Log P: 3.0661767
• Molar Refractivity: 109.7556 cm^3