1-(2,3-dihydro-1H-indene-5-sulfonyl)piperidine-4-carboxylic acid

• ChemBase ID: 250607
• Molecular Formular: C15H19NO4S
• Molecular Mass: 309.38066
• Monoisotopic Mass: 309.10347909
• SMILES: S(=O)(=O)(N1CCC(C(=O)O)CC1)c1cc2c(cc1)CCC2
• Canonical SMILES: OC(=O)C1CCN(CC1)S(=O)(=O)c1ccc2c(c1)CCC2
• InChI: InChI=1S/C15H19NO4S/c17-15(18)12-6-8-16(9-7-12)21(19,20)14-5-4-11-2-1-3-13(11)10-14/h4-5,10,12H,1-3,6-9H2,(H,17,18)
• InChIKey: FRWGHYGZFIIQJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,3-dihydro-1H-indene-5-sulfonyl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(2,3-dihydro-1H-indene-5-sulfonyl)piperidine-4-carboxylic acid
• Synonyms: 1-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperidine-4-carboxylic acid

Database IDs

• MDL Number: MFCD07346335
• PubChem SID: 164306517
• PubChem CID: 7131282

CALCULATED PROPERTIES

• Acid pKa: 3.5195014
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.1345065
• LogD (pH = 7.4): -1.2620444
• Log P: 2.107425
• Molar Refractivity: 79.2724 cm^3
• Polarizability: 31.12637 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 170 - 172°C
• Hydrophobicity(logP): 2.026

Product Information

• Purity: 95%