6-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]-3,5-dimethyl-7H-furo[3,2-g]chromen-7-one

• ChemBase ID: 217232
• Molecular Formular: C20H21NO5
• Molecular Mass: 355.38444
• Monoisotopic Mass: 355.14197278
• SMILES: c1(c(c2c(oc1=O)cc1c(c2)c(co1)C)C)CC(=O)N1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)C(=O)Cc1c(=O)oc2c(c1C)cc1c(c2)occ1C
• InChI: InChI=1S/C20H21NO5/c1-11-10-25-17-9-18-15(7-14(11)17)12(2)16(20(24)26-18)8-19(23)21-5-3-13(22)4-6-21/h7,9-10,13,22H,3-6,8H2,1-2H3
• InChIKey: WRYGUMTXXSZBSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]-3,5-dimethyl-7H-furo[3,2-g]chromen-7-one
• IUPAC Traditional name: 6-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]-3,5-dimethylfuro[3,2-g]chromen-7-one

Database IDs

• PubChem SID: 164273142
• PubChem CID: 8016639

CALCULATED PROPERTIES

• Acid pKa: 14.602993
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2336454
• LogD (pH = 7.4): 1.2336454
• Log P: 1.2336456
• Molar Refractivity: 95.6763 cm^3
• Polarizability: 37.67497 Å^3
• Polar Surface Area: 79.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds