1-(piperidin-4-ylmethyl)-1H-1,3-benzodiazole

• ChemBase ID: 117654
• Molecular Formular: C13H17N3
• Molecular Mass: 215.29418
• Monoisotopic Mass: 215.14224756
• SMILES: n1(cnc2c1cccc2)CC1CCNCC1
• Canonical SMILES: N1CCC(CC1)Cn1cnc2c1cccc2
• InChI: InChI=1S/C13H17N3/c1-2-4-13-12(3-1)15-10-16(13)9-11-5-7-14-8-6-11/h1-4,10-11,14H,5-9H2
• InChIKey: QYSKIWPKKCCIEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(piperidin-4-ylmethyl)-1H-1,3-benzodiazole
• IUPAC Traditional name: 1-(piperidin-4-ylmethyl)-1,3-benzodiazole
• Synonyms: 1-(Piperidin-4-ylmethyl)-1H-benzimidazole dihydrochloride

Database IDs

• PubChem SID: 162105797
• PubChem CID: 18538592

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.9487144
• LogD (pH = 7.4): -1.1908886
• Log P: 1.587539
• Molar Refractivity: 64.8396 cm^3
• Polarizability: 26.468588 Å^3
• Polar Surface Area: 29.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.106

Product Information

• Purity: 95+%
• Salt Data: 2 HCl