3-[1-(2H-1,3-benzodioxol-5-ylmethyl)piperidin-2-yl]pyridine

• ChemBase ID: 190144
• Molecular Formular: C18H20N2O2
• Molecular Mass: 296.3636
• Monoisotopic Mass: 296.15247789
• SMILES: N1(C(c2cnccc2)CCCC1)Cc1cc2c(OCO2)cc1
• Canonical SMILES: C1CCN(C(C1)c1cccnc1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H20N2O2/c1-2-9-20(16(5-1)15-4-3-8-19-11-15)12-14-6-7-17-18(10-14)22-13-21-17/h3-4,6-8,10-11,16H,1-2,5,9,12-13H2
• InChIKey: CMRZIZXFAXBMRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(2H-1,3-benzodioxol-5-ylmethyl)piperidin-2-yl]pyridine
• IUPAC Traditional name: 3-[1-(2H-1,3-benzodioxol-5-ylmethyl)piperidin-2-yl]pyridine

Database IDs

• PubChem SID: 164246054
• PubChem CID: 2857326

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.64920425
• LogD (pH = 7.4): 2.3866441
• Log P: 2.95481
• Molar Refractivity: 84.6355 cm^3
• Polarizability: 33.328506 Å^3
• Polar Surface Area: 34.59 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds