1-(piperidine-1-sulfonyl)-1,4-diazepane

• ChemBase ID: 121070
• Molecular Formular: C10H21N3O2S
• Molecular Mass: 247.35764
• Monoisotopic Mass: 247.13544793
• SMILES: S(=O)(=O)(N1CCNCCC1)N1CCCCC1
• Canonical SMILES: O=S(=O)(N1CCCNCC1)N1CCCCC1
• InChI: InChI=1S/C10H21N3O2S/c14-16(15,12-7-2-1-3-8-12)13-9-4-5-11-6-10-13/h11H,1-10H2
• InChIKey: RZDQFURGAFOELV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(piperidine-1-sulfonyl)-1,4-diazepane
• IUPAC Traditional name: 1-(piperidine-1-sulfonyl)-1,4-diazepane
• Synonyms: 1-(piperidin-1-ylsulfonyl)-1,4-diazepane; 1-(1-piperidinylsulfonyl)-1,4-diazepane

Database IDs

• MDL Number: MFCD11168861
• PubChem SID: 162215423
• PubChem CID: 28746674

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.18136
• LogD (pH = 7.4): -1.4473697
• Log P: -0.7222021
• Molar Refractivity: 64.1912 cm^3
• Polarizability: 26.076332 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true