8-(piperidin-1-ylmethyl)-2H,6H-[1,3]dioxolo[4,5-g]chromen-6-one

• ChemBase ID: 206933
• Molecular Formular: C16H17NO4
• Molecular Mass: 287.31048
• Monoisotopic Mass: 287.11575803
• SMILES: c1(c2c(oc(=O)c1)cc1c(c2)OCO1)CN1CCCCC1
• Canonical SMILES: O=c1cc(CN2CCCCC2)c2c(o1)cc1c(c2)OCO1
• InChI: InChI=1S/C16H17NO4/c18-16-6-11(9-17-4-2-1-3-5-17)12-7-14-15(20-10-19-14)8-13(12)21-16/h6-8H,1-5,9-10H2
• InChIKey: UALWBDPOXAPSQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164262843
• PubChem CID: 1777607

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.10156658
• LogD (pH = 7.4): 1.5725139
• Log P: 1.9843292
• Molar Refractivity: 77.241 cm^3
• Polarizability: 30.020315 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