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

• ChemBase ID: 30356
• Molecular Formular: C13H17N3
• Molecular Mass: 215.29418
• Monoisotopic Mass: 215.14224756
• SMILES: c1(nc2c(n1C)cccc2)C1CNCCC1
• Canonical SMILES: Cn1c(nc2c1cccc2)C1CCCNC1
• InChI: InChI=1S/C13H17N3/c1-16-12-7-3-2-6-11(12)15-13(16)10-5-4-8-14-9-10/h2-3,6-7,10,14H,4-5,8-9H2,1H3
• InChIKey: FFKLONUZDYIOEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-2-(piperidin-3-yl)-1H-1,3-benzodiazole
• IUPAC Traditional name: 1-methyl-2-(piperidin-3-yl)-1,3-benzodiazole
• Synonyms: 1-Methyl-2-piperidin-3-yl-1H-benzoimidazole; 1-methyl-2-(3-piperidinyl)-1H-benzimidazole

Database IDs

• CAS Number: 947013-81-2
• MDL Number: MFCD11048662
• PubChem SID: 160993663
• PubChem CID: 43142616

CALCULATED PROPERTIES

• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.5357428
• LogD (pH = 7.4): -0.36489502
• Log P: 1.8657302
• Molar Refractivity: 64.5835 cm^3
• Polarizability: 26.384327 Å^3
• Polar Surface Area: 29.85 Å^2

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false