2-hydroxy-5-(piperidin-1-ylmethyl)-3-({1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl}methyl)-4H-pyran-4-one

• ChemBase ID: 227296
• Molecular Formular: C22H34N2O3
• Molecular Mass: 374.51696
• Monoisotopic Mass: 374.25694296
• SMILES: c1(c(=O)c(coc1O)CN1CCCCC1)CN1C2CC(C1)(CC(C2)(C)C)C
• Canonical SMILES: Oc1occ(c(=O)c1CN1CC2(CC1CC(C2)(C)C)C)CN1CCCCC1
• InChI: InChI=1S/C22H34N2O3/c1-21(2)9-17-10-22(3,14-21)15-24(17)12-18-19(25)16(13-27-20(18)26)11-23-7-5-4-6-8-23/h13,17,26H,4-12,14-15H2,1-3H3
• InChIKey: BGMYQYRUPAWSIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-5-(piperidin-1-ylmethyl)-3-({1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl}methyl)-4H-pyran-4-one
• IUPAC Traditional name: 2-hydroxy-5-(piperidin-1-ylmethyl)-3-({1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl}methyl)pyran-4-one

Database IDs

• PubChem SID: 164283206
• PubChem CID: 71754426

CALCULATED PROPERTIES

• Acid pKa: 8.113284
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.5773251
• LogD (pH = 7.4): 1.6287724
• Log P: 2.4370482
• Molar Refractivity: 117.6482 cm^3
• Polarizability: 42.287716 Å^3
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds