1-methyl-4-(3-{4,8,8-trimethyl-3,9-dioxatricyclo[8.4.0.02,7]tetradeca-1(10),11,13-trien-4-yl}prop-2-yn-1-yl)piperazine

• ChemBase ID: 186418
• Molecular Formular: C23H32N2O2
• Molecular Mass: 368.51238
• Monoisotopic Mass: 368.24637827
• SMILES: C12C(C(Oc3c1cccc3)(C)C)CCC(O2)(C#CCN1CCN(CC1)C)C
• Canonical SMILES: CN1CCN(CC1)CC#CC1(C)CCC2C(O1)c1ccccc1OC2(C)C
• InChI: InChI=1S/C23H32N2O2/c1-22(2)19-10-12-23(3,11-7-13-25-16-14-24(4)15-17-25)27-21(19)18-8-5-6-9-20(18)26-22/h5-6,8-9,19,21H,10,12-17H2,1-4H3
• InChIKey: SVAGWPUEXZOYPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-4-(3-{4,8,8-trimethyl-3,9-dioxatricyclo[8.4.0.0^2,^7]tetradeca-1(10),11,13-trien-4-yl}prop-2-yn-1-yl)piperazine
• IUPAC Traditional name: 1-methyl-4-(3-{4,8,8-trimethyl-3,9-dioxatricyclo[8.4.0.0^2,^7]tetradeca-1(10),11,13-trien-4-yl}prop-2-yn-1-yl)piperazine

Database IDs

• PubChem SID: 164242328
• PubChem CID: 5166545

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.8329855
• LogD (pH = 7.4): 2.6072345
• Log P: 3.467016
• Molar Refractivity: 109.9387 cm^3
• Polarizability: 42.778572 Å^3
• Polar Surface Area: 24.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds