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

• ChemBase ID: 34616
• Molecular Formular: C13H16ClN3
• Molecular Mass: 249.73924
• Monoisotopic Mass: 249.10327521
• SMILES: c1(ccc2c(c1)nc([nH]2)CC1CCCNC1)Cl
• Canonical SMILES: Clc1ccc2c(c1)nc([nH]2)CC1CCCNC1
• InChI: InChI=1S/C13H16ClN3/c14-10-3-4-11-12(7-10)17-13(16-11)6-9-2-1-5-15-8-9/h3-4,7,9,15H,1-2,5-6,8H2,(H,16,17)
• InChIKey: MMOIJSZYUPRGBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-(piperidin-3-ylmethyl)-1H-1,3-benzodiazole
• IUPAC Traditional name: 5-chloro-2-(piperidin-3-ylmethyl)-1H-1,3-benzodiazole
• Synonyms: 5-Chloro-2-(piperidin-3-ylmethyl)-1H-benzimidazole

Database IDs

• MDL Number: MFCD09261502
• PubChem SID: 160997923
• PubChem CID: 16767415

CALCULATED PROPERTIES

• Acid pKa: 12.4184475
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.25322
• LogD (pH = 7.4): -0.31264824
• Log P: 2.3567464
• Molar Refractivity: 69.1437 cm^3
• Polarizability: 28.283861 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