1-(2,3-dihydro-1,4-benzodioxine-6-sulfonyl)-4-phenylpiperidine-4-carboxylic acid

• ChemBase ID: 241211
• Molecular Formular: C20H21NO6S
• Molecular Mass: 403.44884
• Monoisotopic Mass: 403.1089584
• SMILES: S(=O)(=O)(N1CCC(C(=O)O)(CC1)c1ccccc1)c1cc2c(OCCO2)cc1
• Canonical SMILES: OC(=O)C1(CCN(CC1)S(=O)(=O)c1ccc2c(c1)OCCO2)c1ccccc1
• InChI: InChI=1S/C20H21NO6S/c22-19(23)20(15-4-2-1-3-5-15)8-10-21(11-9-20)28(24,25)16-6-7-17-18(14-16)27-13-12-26-17/h1-7,14H,8-13H2,(H,22,23)
• InChIKey: VSZVTXAZZQHOPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,3-dihydro-1,4-benzodioxine-6-sulfonyl)-4-phenylpiperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(2,3-dihydro-1,4-benzodioxine-6-sulfonyl)-4-phenylpiperidine-4-carboxylic acid
• Synonyms: 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-phenylpiperidine-4-carboxylic acid

Database IDs

• MDL Number: MFCD06364933
• PubChem SID: 164297121
• PubChem CID: 2565797

CALCULATED PROPERTIES

• Acid pKa: 3.3593187
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.17626783
• LogD (pH = 7.4): -1.1101538
• Log P: 2.3026903
• Molar Refractivity: 101.9446 cm^3
• Polarizability: 40.39664 Å^3
• Polar Surface Area: 93.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.749

Product Information

• Purity: 95%