3-[(2S)-1-[3-(2,6,6-trimethyloxan-2-yl)prop-2-yn-1-yl]piperidin-2-yl]pyridine

• ChemBase ID: 203365
• Molecular Formular: C21H30N2O
• Molecular Mass: 326.4757
• Monoisotopic Mass: 326.23581359
• SMILES: N1([C@H](c2cnccc2)CCCC1)CC#CC1(OC(CCC1)(C)C)C
• Canonical SMILES: CC1(C)CCCC(O1)(C)C#CCN1CCCC[C@H]1c1cccnc1
• InChI: InChI=1S/C21H30N2O/c1-20(2)11-7-12-21(3,24-20)13-8-16-23-15-5-4-10-19(23)18-9-6-14-22-17-18/h6,9,14,17,19H,4-5,7,10-12,15-16H2,1-3H3/t19-,21?/m0/s1
• InChIKey: MGHSLDDBTFCNLI-ZQRQZVKFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2S)-1-[3-(2,6,6-trimethyloxan-2-yl)prop-2-yn-1-yl]piperidin-2-yl]pyridine
• IUPAC Traditional name: 3-[(2S)-1-[3-(2,6,6-trimethyloxan-2-yl)prop-2-yn-1-yl]piperidin-2-yl]pyridine

Database IDs

• PubChem SID: 164259275
• PubChem CID: 16400695

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8418804
• LogD (pH = 7.4): 3.5139463
• Log P: 3.9218335
• Molar Refractivity: 99.3703 cm^3
• Polarizability: 38.574387 Å^3
• Polar Surface Area: 25.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds