1-cyclohexyl-5-[(piperidin-1-yl)methyl]-1H-1,3-benzodiazol-2-amine

• ChemBase ID: 798295
• Molecular Formular: C19H28N4
• Molecular Mass: 312.45242
• Monoisotopic Mass: 312.23139692
• SMILES: c12n(c(nc1cc(cc2)CN1CCCCC1)N)C1CCCCC1
• Canonical SMILES: Nc1nc2c(n1C1CCCCC1)ccc(c2)CN1CCCCC1
• InChI: InChI=1S/C19H28N4/c20-19-21-17-13-15(14-22-11-5-2-6-12-22)9-10-18(17)23(19)16-7-3-1-4-8-16/h9-10,13,16H,1-8,11-12,14H2,(H2,20,21)
• InChIKey: MWAXQRIPOXKQAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclohexyl-5-[(piperidin-1-yl)methyl]-1H-1,3-benzodiazol-2-amine
• IUPAC Traditional name: 1-cyclohexyl-5-(piperidin-1-ylmethyl)-1,3-benzodiazol-2-amine
• Synonyms: 1-cyclohexyl-5-(1-piperidinylmethyl)-1h-benzimidazol-2-amine

Database IDs

• CAS Number: 509094-07-9

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.37860444
• LogD (pH = 7.4): 2.0639915
• Log P: 3.9295375
• Molar Refractivity: 95.7378 cm^3
• Polarizability: 37.90992 Å^3
• Polar Surface Area: 47.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%