[2-(piperidine-1-sulfonyl)ethyl](pyridin-3-ylmethyl)amine

• ChemBase ID: 56256
• Molecular Formular: C13H21N3O2S
• Molecular Mass: 283.38974
• Monoisotopic Mass: 283.13544793
• SMILES: n1cccc(CNCCS(=O)(=O)N2CCCCC2)c1
• Canonical SMILES: O=S(=O)(N1CCCCC1)CCNCc1cccnc1
• InChI: InChI=1S/C13H21N3O2S/c17-19(18,16-8-2-1-3-9-16)10-7-15-12-13-5-4-6-14-11-13/h4-6,11,15H,1-3,7-10,12H2
• InChIKey: CNRAOMTWNRBXMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(piperidine-1-sulfonyl)ethyl](pyridin-3-ylmethyl)amine
• IUPAC Traditional name: [2-(piperidine-1-sulfonyl)ethyl](pyridin-3-ylmethyl)amine
• Synonyms: [2-(Piperidin-1-ylsulfonyl)ethyl](pyridin-3-ylmethyl)amine

Database IDs

• MDL Number: MFCD12197744
• PubChem SID: 162061019
• PubChem CID: 46779201

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.286737
• LogD (pH = 7.4): -0.56044924
• Log P: 0.05705524
• Molar Refractivity: 75.3062 cm^3
• Polarizability: 30.273882 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false