12-benzyl-5-(piperidin-2-yl)-2,6,7,12-tetraazatricyclo[7.4.0.0^{3,7}]trideca-1,3,5,8-tetraen-8-ol

• ChemBase ID: 62232
• Molecular Formular: C21H25N5O
• Molecular Mass: 363.4561
• Monoisotopic Mass: 363.20591045
• SMILES: n12c(nc3c(c1O)CCN(C3)Cc1ccccc1)cc(n2)C1NCCCC1
• Canonical SMILES: Oc1c2CCN(Cc2nc2n1nc(c2)C1CCCCN1)Cc1ccccc1
• InChI: InChI=1S/C21H25N5O/c27-21-16-9-11-25(13-15-6-2-1-3-7-15)14-19(16)23-20-12-18(24-26(20)21)17-8-4-5-10-22-17/h1-3,6-7,12,17,22,27H,4-5,8-11,13-14H2
• InChIKey: JWVFAHUMNSZDBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 12-benzyl-5-(piperidin-2-yl)-2,6,7,12-tetraazatricyclo[7.4.0.0^{3,7}]trideca-1,3,5,8-tetraen-8-ol
• IUPAC Traditional name: 12-benzyl-5-(piperidin-2-yl)-2,6,7,12-tetraazatricyclo[7.4.0.0^{3,7}]trideca-1,3,5,8-tetraen-8-ol
• Synonyms: 6-Benzyl-2-piperidin-2-yl-5,6,7,8-tetrahydro-1,4,6,9a-tetraaza-cyclopenta[b]naphthalen-9-ol

Database IDs

• MDL Number: MFCD15143162
• PubChem SID: 162027971
• PubChem CID: 46949952

CALCULATED PROPERTIES

• Acid pKa: 8.818274
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.106537834
• LogD (pH = 7.4): 1.9381908
• Log P: 2.472682
• Molar Refractivity: 115.5636 cm^3
• Polarizability: 40.671787 Å^3
• Polar Surface Area: 65.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false