4-(piperidin-4-yl)-1-(pyrrolidine-1-sulfonyl)piperidine

• ChemBase ID: 34578
• Molecular Formular: C14H27N3O2S
• Molecular Mass: 301.44808
• Monoisotopic Mass: 301.18239812
• SMILES: N1(S(=O)(=O)N2CCCC2)CCC(C2CCNCC2)CC1
• Canonical SMILES: O=S(=O)(N1CCCC1)N1CCC(CC1)C1CCNCC1
• InChI: InChI=1S/C14H27N3O2S/c18-20(19,16-9-1-2-10-16)17-11-5-14(6-12-17)13-3-7-15-8-4-13/h13-15H,1-12H2
• InChIKey: YRMDGDQORQOLMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(piperidin-4-yl)-1-(pyrrolidine-1-sulfonyl)piperidine
• IUPAC Traditional name: 4-(piperidin-4-yl)-1-(pyrrolidine-1-sulfonyl)piperidine
• Synonyms: 1-(Pyrrolidin-1-ylsulfonyl)-4,4'-bipiperidine

Database IDs

• CAS Number: 1000958-63-3
• MDL Number: MFCD12027111
• PubChem SID: 160997885
• PubChem CID: 25219522

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.1933427
• LogD (pH = 7.4): -2.7364926
• Log P: 0.038226563
• Molar Refractivity: 81.0398 cm^3
• Polarizability: 32.700768 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false