8-[(2-methylpiperidin-1-yl)methyl]-2H,6H-[1,3]dioxolo[4,5-g]chromen-6-one

• ChemBase ID: 205997
• Molecular Formular: C17H19NO4
• Molecular Mass: 301.33706
• Monoisotopic Mass: 301.13140809
• SMILES: c1(c2c(oc(=O)c1)cc1c(c2)OCO1)CN1C(C)CCCC1
• Canonical SMILES: CC1CCCCN1Cc1cc(=O)oc2c1cc1OCOc1c2
• InChI: InChI=1S/C17H19NO4/c1-11-4-2-3-5-18(11)9-12-6-17(19)22-14-8-16-15(7-13(12)14)20-10-21-16/h6-8,11H,2-5,9-10H2,1H3
• InChIKey: RQGWUHDQRLWIKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[(2-methylpiperidin-1-yl)methyl]-2H,6H-[1,3]dioxolo[4,5-g]chromen-6-one
• IUPAC Traditional name: 8-[(2-methylpiperidin-1-yl)methyl]-2H-[1,3]dioxolo[4,5-g]chromen-6-one

Database IDs

• PubChem SID: 164261907
• PubChem CID: 4366656

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.08631024
• LogD (pH = 7.4): 1.8255196
• Log P: 2.4009042
• Molar Refractivity: 81.6598 cm^3
• Polarizability: 31.857458 Å^3
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds