3-{1-[3-(cyclohex-1-en-1-yl)prop-2-yn-1-yl]piperidin-2-yl}pyridine

• ChemBase ID: 213643
• Molecular Formular: C19H24N2
• Molecular Mass: 280.40726
• Monoisotopic Mass: 280.19394878
• SMILES: N1(C(c2cnccc2)CCCC1)CC#CC1=CCCCC1
• Canonical SMILES: C1CCC(=CC1)C#CCN1CCCCC1c1cccnc1
• InChI: InChI=1S/C19H24N2/c1-2-8-17(9-3-1)10-7-15-21-14-5-4-12-19(21)18-11-6-13-20-16-18/h6,8,11,13,16,19H,1-5,9,12,14-15H2
• InChIKey: LDCHKIYGVZBRRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[3-(cyclohex-1-en-1-yl)prop-2-yn-1-yl]piperidin-2-yl}pyridine
• IUPAC Traditional name: 3-{1-[3-(cyclohex-1-en-1-yl)prop-2-yn-1-yl]piperidin-2-yl}pyridine

Database IDs

• PubChem SID: 164269553
• PubChem CID: 4868680

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7032282
• LogD (pH = 7.4): 3.4035223
• Log P: 3.867605
• Molar Refractivity: 89.3374 cm^3
• Polarizability: 33.98674 Å^3
• Polar Surface Area: 16.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds