1-[2-nitro-4-(piperidine-1-sulfonyl)phenyl]piperidine-4-carboxylic acid

• ChemBase ID: 239328
• Molecular Formular: C17H23N3O6S
• Molecular Mass: 397.44602
• Monoisotopic Mass: 397.13075647
• SMILES: S(=O)(=O)(c1cc([N+](=O)[O-])c(N2CCC(C(=O)O)CC2)cc1)N1CCCCC1
• Canonical SMILES: OC(=O)C1CCN(CC1)c1ccc(cc1[N+](=O)[O-])S(=O)(=O)N1CCCCC1
• InChI: InChI=1S/C17H23N3O6S/c21-17(22)13-6-10-18(11-7-13)15-5-4-14(12-16(15)20(23)24)27(25,26)19-8-2-1-3-9-19/h4-5,12-13H,1-3,6-11H2,(H,21,22)
• InChIKey: BWUWTHGRIRHNAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-nitro-4-(piperidine-1-sulfonyl)phenyl]piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-[2-nitro-4-(piperidine-1-sulfonyl)phenyl]piperidine-4-carboxylic acid
• Synonyms: 1-[2-nitro-4-(piperidin-1-ylsulfonyl)phenyl]piperidine-4-carboxylic acid

Database IDs

• MDL Number: MFCD06655210
• PubChem SID: 164295238
• PubChem CID: 4868358

CALCULATED PROPERTIES

• Acid pKa: 3.0465803
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.42225575
• LogD (pH = 7.4): -1.4707243
• Log P: 1.9981335
• Molar Refractivity: 100.2865 cm^3
• Polarizability: 38.07751 Å^3
• Polar Surface Area: 123.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 241 - 243°C
• Hydrophobicity(logP): 2.587

Product Information

• Purity: 95%