3-[(2S)-1-(hept-2-yn-1-yl)piperidin-2-yl]pyridine

• ChemBase ID: 203515
• Molecular Formular: C17H24N2
• Molecular Mass: 256.38586
• Monoisotopic Mass: 256.19394878
• SMILES: N1([C@H](c2cnccc2)CCCC1)CC#CCCCC
• Canonical SMILES: CCCCC#CCN1CCCC[C@H]1c1cccnc1
• InChI: InChI=1S/C17H24N2/c1-2-3-4-5-7-13-19-14-8-6-11-17(19)16-10-9-12-18-15-16/h9-10,12,15,17H,2-4,6,8,11,13-14H2,1H3/t17-/m0/s1
• InChIKey: IHUGHGYLIPFFKV-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2S)-1-(hept-2-yn-1-yl)piperidin-2-yl]pyridine
• IUPAC Traditional name: 3-[(2S)-1-(hept-2-yn-1-yl)piperidin-2-yl]pyridine

Database IDs

• PubChem SID: 164259425
• PubChem CID: 5294640

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6719699
• LogD (pH = 7.4): 3.415083
• Log P: 4.0053225
• Molar Refractivity: 81.14 cm^3
• Polarizability: 31.267956 Å^3
• Polar Surface Area: 16.13 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds