3-(1-{[2-(pyridin-3-yl)piperidin-1-yl]methyl}piperidin-2-yl)pyridine

• ChemBase ID: 189817
• Molecular Formular: C21H28N4
• Molecular Mass: 336.47382
• Monoisotopic Mass: 336.23139692
• SMILES: N1(CN2C(c3cnccc3)CCCC2)C(c2cnccc2)CCCC1
• Canonical SMILES: C1CCN(C(C1)c1cccnc1)CN1CCCCC1c1cccnc1
• InChI: InChI=1S/C21H28N4/c1-3-13-24(20(9-1)18-7-5-11-22-15-18)17-25-14-4-2-10-21(25)19-8-6-12-23-16-19/h5-8,11-12,15-16,20-21H,1-4,9-10,13-14,17H2
• InChIKey: KFIPVCUMEJOXQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-{[2-(pyridin-3-yl)piperidin-1-yl]methyl}piperidin-2-yl)pyridine
• IUPAC Traditional name: 3-(1-{[2-(pyridin-3-yl)piperidin-1-yl]methyl}piperidin-2-yl)pyridine

Database IDs

• PubChem SID: 164245727
• PubChem CID: 3711784

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.3182954
• LogD (pH = 7.4): 2.897671
• Log P: 3.1527827
• Molar Refractivity: 101.3525 cm^3
• Polarizability: 40.00623 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Genuine Natural Compounds