[1-(1H-pyrazole-4-sulfonyl)piperidin-3-yl]methanamine

• ChemBase ID: 273820
• Molecular Formular: C9H16N4O2S
• Molecular Mass: 244.31394
• Monoisotopic Mass: 244.09939677
• SMILES: S(=O)(=O)(c1c[nH]nc1)N1CC(CN)CCC1
• Canonical SMILES: NCC1CCCN(C1)S(=O)(=O)c1c[nH]nc1
• InChI: InChI=1S/C9H16N4O2S/c10-4-8-2-1-3-13(7-8)16(14,15)9-5-11-12-6-9/h5-6,8H,1-4,7,10H2,(H,11,12)
• InChIKey: RNVWMRVLHKJUDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(1H-pyrazole-4-sulfonyl)piperidin-3-yl]methanamine
• IUPAC Traditional name: [1-(1H-pyrazole-4-sulfonyl)piperidin-3-yl]methanamine
• Synonyms: [1-(1H-pyrazole-4-sulfonyl)piperidin-3-yl]methanamine

Database IDs

• MDL Number: MFCD16110876
• PubChem SID: 164329730
• PubChem CID: 54592937

CALCULATED PROPERTIES

• Acid pKa: 10.144696
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.9649763
• LogD (pH = 7.4): -3.2501771
• Log P: -1.5085471
• Molar Refractivity: 61.7977 cm^3
• Polarizability: 24.327202 Å^3
• Polar Surface Area: 92.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.339

Product Information

• Purity: 95%