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

• ChemBase ID: 115923
• Molecular Formular: C14H19N3
• Molecular Mass: 229.32076
• Monoisotopic Mass: 229.15789762
• SMILES: n1(c(nc2c1cccc2)C)CC1CCNCC1
• Canonical SMILES: Cc1nc2c(n1CC1CCNCC1)cccc2
• InChI: InChI=1S/C14H19N3/c1-11-16-13-4-2-3-5-14(13)17(11)10-12-6-8-15-9-7-12/h2-5,12,15H,6-10H2,1H3
• InChIKey: DAIPDQVHELDJIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-1-(piperidin-4-ylmethyl)-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-methyl-1-(piperidin-4-ylmethyl)-1,3-benzodiazole
• Synonyms: 2-methyl-1-(piperidin-4-ylmethyl)-1H-benzimidazole dihydrocloride

Database IDs

• PubChem SID: 162106985
• PubChem CID: 52191581

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.2032812
• LogD (pH = 7.4): -1.0852156
• Log P: 1.7106037
• Molar Refractivity: 69.2803 cm^3
• Polarizability: 28.231903 Å^3
• Polar Surface Area: 29.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.438

Product Information

• Purity: 95%
• Salt Data: 2 HCl