2-[2-(piperidin-1-ylmethyl)-1H-1,3-benzodiazol-1-yl]acetic acid

• ChemBase ID: 31241
• Molecular Formular: C15H19N3O2
• Molecular Mass: 273.33026
• Monoisotopic Mass: 273.14772686
• SMILES: c1(n(c2c(n1)cccc2)CC(=O)O)CN1CCCCC1
• Canonical SMILES: OC(=O)Cn1c(CN2CCCCC2)nc2c1cccc2
• InChI: InChI=1S/C15H19N3O2/c19-15(20)11-18-13-7-3-2-6-12(13)16-14(18)10-17-8-4-1-5-9-17/h2-3,6-7H,1,4-5,8-11H2,(H,19,20)
• InChIKey: GIKOUEBVXWQMJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(piperidin-1-ylmethyl)-1H-1,3-benzodiazol-1-yl]acetic acid
• IUPAC Traditional name: [2-(piperidin-1-ylmethyl)-1,3-benzodiazol-1-yl]acetic acid
• Synonyms: (2-Piperidin-1-ylmethyl-benzoimidazol-1-yl)-acetic acid

Database IDs

• MDL Number: MFCD07397469
• PubChem SID: 160994548
• PubChem CID: 6494231

CALCULATED PROPERTIES

• Acid pKa: 3.9345002
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.83618265
• LogD (pH = 7.4): -1.0386304
• Log P: -0.8378315
• Molar Refractivity: 75.9615 cm^3
• Polarizability: 30.680695 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false