3-[1-methyl-5-(piperidine-1-sulfonyl)-1H-1,3-benzodiazol-2-yl]propanoic acid

• ChemBase ID: 232849
• Molecular Formular: C16H21N3O4S
• Molecular Mass: 351.42064
• Monoisotopic Mass: 351.12527717
• SMILES: S(=O)(=O)(c1cc2nc(n(c2cc1)C)CCC(=O)O)N1CCCCC1
• Canonical SMILES: OC(=O)CCc1nc2c(n1C)ccc(c2)S(=O)(=O)N1CCCCC1
• InChI: InChI=1S/C16H21N3O4S/c1-18-14-6-5-12(24(22,23)19-9-3-2-4-10-19)11-13(14)17-15(18)7-8-16(20)21/h5-6,11H,2-4,7-10H2,1H3,(H,20,21)
• InChIKey: JKOXOGKONBCNPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-methyl-5-(piperidine-1-sulfonyl)-1H-1,3-benzodiazol-2-yl]propanoic acid
• IUPAC Traditional name: 3-[1-methyl-5-(piperidine-1-sulfonyl)-1,3-benzodiazol-2-yl]propanoic acid
• Synonyms: 3-[1-methyl-5-(piperidin-1-ylsulfonyl)-1H-benzimidazol-2-yl]propanoic acid

Database IDs

• MDL Number: MFCD04628444
• PubChem SID: 164288759
• PubChem CID: 3250549

CALCULATED PROPERTIES

• Acid pKa: 3.2953224
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.65793556
• LogD (pH = 7.4): -2.0384834
• Log P: 0.5263324
• Molar Refractivity: 89.2925 cm^3
• Polarizability: 36.225693 Å^3
• Polar Surface Area: 92.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.562

Product Information

• Purity: 95%