1-[4-(morpholine-4-sulfonyl)-2-nitrophenyl]piperidine-4-carboxylic acid

• ChemBase ID: 231153
• Molecular Formular: C16H21N3O7S
• Molecular Mass: 399.41884
• Monoisotopic Mass: 399.11002103
• SMILES: S(=O)(=O)(c1cc([N+](=O)[O-])c(N2CCC(C(=O)O)CC2)cc1)N1CCOCC1
• Canonical SMILES: OC(=O)C1CCN(CC1)c1ccc(cc1[N+](=O)[O-])S(=O)(=O)N1CCOCC1
• InChI: InChI=1S/C16H21N3O7S/c20-16(21)12-3-5-17(6-4-12)14-2-1-13(11-15(14)19(22)23)27(24,25)18-7-9-26-10-8-18/h1-2,11-12H,3-10H2,(H,20,21)
• InChIKey: FYVCDSDONYOVAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03964558
• PubChem SID: 164287063
• PubChem CID: 3862082

CALCULATED PROPERTIES

• Acid pKa: 3.046312
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): -1.4913652
• LogD (pH = 7.4): -2.5396254
• Log P: 0.9292669
• Molar Refractivity: 97.219 cm^3
• Polarizability: 37.00862 Å^3
• Polar Surface Area: 132.97 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 225 - 227°C
• Hydrophobicity(logP): 1.34

Product Information

• Purity: 95%