1-[4-(ethanesulfonyl)phenyl]piperidin-4-amine

• ChemBase ID: 265438
• Molecular Formular: C13H20N2O2S
• Molecular Mass: 268.3751
• Monoisotopic Mass: 268.12454889
• SMILES: S(=O)(=O)(c1ccc(N2CCC(CC2)N)cc1)CC
• Canonical SMILES: CCS(=O)(=O)c1ccc(cc1)N1CCC(CC1)N
• InChI: InChI=1S/C13H20N2O2S/c1-2-18(16,17)13-5-3-12(4-6-13)15-9-7-11(14)8-10-15/h3-6,11H,2,7-10,14H2,1H3
• InChIKey: ASJLUYBQOQKLDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(ethanesulfonyl)phenyl]piperidin-4-amine
• IUPAC Traditional name: 1-[4-(ethanesulfonyl)phenyl]piperidin-4-amine
• Synonyms: 1-[4-(ethanesulfonyl)phenyl]piperidin-4-amine

Database IDs

• MDL Number: MFCD11981110
• PubChem SID: 164321348
• PubChem CID: 43383295

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.3579347
• LogD (pH = 7.4): -1.526018
• Log P: 0.64177316
• Molar Refractivity: 74.5376 cm^3
• Polarizability: 29.29038 Å^3
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.308

Product Information

• Purity: 95%