1-(3-{[2-(propan-2-yl)-2,5-dihydro-1H-pyrrol-1-yl]sulfonyl}benzoyl)piperazine

• ChemBase ID: 416985
• Molecular Formular: C18H25N3O3S
• Molecular Mass: 363.4744
• Monoisotopic Mass: 363.16166268
• SMILES: S(=O)(=O)(N1C(C=CC1)C(C)C)c1cc(C(=O)N2CCNCC2)ccc1
• Canonical SMILES: CC(C1C=CCN1S(=O)(=O)c1cccc(c1)C(=O)N1CCNCC1)C
• InChI: InChI=1S/C18H25N3O3S/c1-14(2)17-7-4-10-21(17)25(23,24)16-6-3-5-15(13-16)18(22)20-11-8-19-9-12-20/h3-7,13-14,17,19H,8-12H2,1-2H3
• InChIKey: HYIXKDYQDFWWLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-{[2-(propan-2-yl)-2,5-dihydro-1H-pyrrol-1-yl]sulfonyl}benzoyl)piperazine
• IUPAC Traditional name: 1-[3-(2-isopropyl-2,5-dihydropyrrol-1-ylsulfonyl)benzoyl]piperazine
• Synonyms: 1-{3-[(2-isopropyl-2,5-dihydro-1H-pyrrol-1-yl)sulfonyl]benzoyl}piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.82555753
• LogD (pH = 7.4): 0.88833266
• Log P: 1.4484538
• Molar Refractivity: 99.4005 cm^3
• Polarizability: 38.52826 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.1
• LOG S: -2.79
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 3