1-methyl-2-(piperidin-4-yl)-1H-1,3-benzodiazole

• ChemBase ID: 30357
• Molecular Formular: C13H17N3
• Molecular Mass: 215.29418
• Monoisotopic Mass: 215.14224756
• SMILES: c1(nc2c(n1C)cccc2)C1CCNCC1
• Canonical SMILES: Cn1c(nc2c1cccc2)C1CCNCC1
• InChI: InChI=1S/C13H17N3/c1-16-12-5-3-2-4-11(12)15-13(16)10-6-8-14-9-7-10/h2-5,10,14H,6-9H2,1H3
• InChIKey: FIOADLMZXISFAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-2-(piperidin-4-yl)-1H-1,3-benzodiazole
• IUPAC Traditional name: 1-methyl-2-(piperidin-4-yl)-1,3-benzodiazole
• Synonyms: 1-methyl-2-(piperidin-4-yl)-1H-benzo[d]imidazole; 1-methyl-2-(4-piperidinyl)-1H-benzimidazole; 1-Methyl-2-piperidin-4-yl-1H-benzoimidazole

Database IDs

• CAS Number: 180160-86-5
• MDL Number: MFCD05189961
• PubChem SID: 160993664
• PubChem CID: 8022517

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.8582822
• LogD (pH = 7.4): -0.83363646
• Log P: 1.7098227
• Molar Refractivity: 64.7375 cm^3
• Polarizability: 26.384487 Å^3
• Polar Surface Area: 29.85 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false