2-(piperidin-3-ylmethyl)-1H-1,3-benzodiazole

• ChemBase ID: 25187
• Molecular Formular: C13H17N3
• Molecular Mass: 215.29418
• Monoisotopic Mass: 215.14224756
• SMILES: n1c([nH]c2c1cccc2)CC1CNCCC1
• Canonical SMILES: C1CCC(CN1)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C13H17N3/c1-2-6-12-11(5-1)15-13(16-12)8-10-4-3-7-14-9-10/h1-2,5-6,10,14H,3-4,7-9H2,(H,15,16)
• InChIKey: ZXNJYJAWLLYPDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(piperidin-3-ylmethyl)-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-(piperidin-3-ylmethyl)-1H-1,3-benzodiazole
• Synonyms: 2-(Piperidin-3-ylmethyl)-1H-benzimidazole; 2-(Piperidin-3-ylmethyl)-1H-benzimidazole

Database IDs

• CAS Number: 933738-45-5
• MDL Number: MFCD09864417
• PubChem SID: 160988494
• PubChem CID: 43818993

CALCULATED PROPERTIES

• Acid pKa: 12.519563
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.986237
• LogD (pH = 7.4): -0.9217148
• Log P: 1.7527019
• Molar Refractivity: 64.3389 cm^3
• Polarizability: 26.46944 Å^3
• Polar Surface Area: 40.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Empirical Formula (Hill Notation): C13H17N3

DETAILS

Sigma Aldrich - CBR00593

Other Notes
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Legal Information
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