1-[1-(cyclooctylmethyl)-3-(hydroxymethyl)piperidin-4-yl]-3-ethyl-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase ID: 127925
• Molecular Formular: C24H37N3O2
• Molecular Mass: 399.56948
• Monoisotopic Mass: 399.28857744
• SMILES: C1CCCCCCC1CN1CC(CO)C(CC1)n1c2ccccc2n(CC)c1=O
• Canonical SMILES: OCC1CN(CCC1n1c(=O)n(c2c1cccc2)CC)CC1CCCCCCC1
• InChI: InChI=1S/C24H37N3O2/c1-2-26-22-12-8-9-13-23(22)27(24(26)29)21-14-15-25(17-20(21)18-28)16-19-10-6-4-3-5-7-11-19/h8-9,12-13,19-21,28H,2-7,10-11,14-18H2,1H3
• InChIKey: MBGVUMXBUGIIBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(cyclooctylmethyl)-3-(hydroxymethyl)piperidin-4-yl]-3-ethyl-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC Traditional name: 1-[1-(cyclooctylmethyl)-3-(hydroxymethyl)piperidin-4-yl]-3-ethyl-1,3-benzodiazol-2-one
• Synonyms: J-113,397; J-113,397

Database IDs

• PubChem SID: 162222242
• PubChem CID: 5311194; 21186500
• CHEMBL: 357076
• IUPHAR ligand ID: 1691
• Wikipedia Title: J-113,397

CALCULATED PROPERTIES

• Acid pKa: 15.380621
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.77222633
• LogD (pH = 7.4): 2.4047363
• Log P: 3.926167
• Molar Refractivity: 117.3576 cm^3
• Polarizability: 45.755184 Å^3
• Polar Surface Area: 47.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true