1-{[2-(pyridin-3-yl)piperidin-1-yl]methyl}-2,3-dihydro-1H-indole-2,3-dione

• ChemBase ID: 186195
• Molecular Formular: C19H19N3O2
• Molecular Mass: 321.37306
• Monoisotopic Mass: 321.14772686
• SMILES: N1(C(=O)C(=O)c2c1cccc2)CN1C(c2cnccc2)CCCC1
• Canonical SMILES: O=C1c2ccccc2N(C1=O)CN1CCCCC1c1cccnc1
• InChI: InChI=1S/C19H19N3O2/c23-18-15-7-1-2-9-17(15)22(19(18)24)13-21-11-4-3-8-16(21)14-6-5-10-20-12-14/h1-2,5-7,9-10,12,16H,3-4,8,11,13H2
• InChIKey: LLSISNWGAFAEJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[2-(pyridin-3-yl)piperidin-1-yl]methyl}-2,3-dihydro-1H-indole-2,3-dione
• IUPAC Traditional name: 1-{[2-(pyridin-3-yl)piperidin-1-yl]methyl}indole-2,3-dione

Database IDs

• PubChem SID: 164242105
• PubChem CID: 3297935

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.000983
• LogD (pH = 7.4): 2.3542795
• Log P: 2.361289
• Molar Refractivity: 90.6874 cm^3
• Polarizability: 35.06181 Å^3
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Rotamers
• Classification: Derivatives & analogs of Natural Compounds