N-(1-benzylpiperidin-4-yl)-2-{4,8,8-trimethyl-2-oxo-2H,6H,7H,8H-pyrano[3,2-g]chromen-3-yl}acetamide

• ChemBase ID: 213750
• Molecular Formular: C29H34N2O4
• Molecular Mass: 474.59126
• Monoisotopic Mass: 474.25185758
• SMILES: c1(c(c2c(oc1=O)cc1OC(CCc1c2)(C)C)C)CC(=O)NC1CCN(Cc2ccccc2)CC1
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)OC(CC1)(C)C)NC1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C29H34N2O4/c1-19-23-15-21-9-12-29(2,3)35-25(21)17-26(23)34-28(33)24(19)16-27(32)30-22-10-13-31(14-11-22)18-20-7-5-4-6-8-20/h4-8,15,17,22H,9-14,16,18H2,1-3H3,(H,30,32)
• InChIKey: UCZSYLDHFDDGBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-benzylpiperidin-4-yl)-2-{4,8,8-trimethyl-2-oxo-2H,6H,7H,8H-pyrano[3,2-g]chromen-3-yl}acetamide
• IUPAC Traditional name: N-(1-benzylpiperidin-4-yl)-2-{4,8,8-trimethyl-2-oxo-6H,7H-pyrano[3,2-g]chromen-3-yl}acetamide

Database IDs

• PubChem SID: 164269660
• PubChem CID: 4868876

CALCULATED PROPERTIES

• Acid pKa: 14.736828
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8197978
• LogD (pH = 7.4): 2.5442712
• Log P: 3.794582
• Molar Refractivity: 136.6675 cm^3
• Polarizability: 52.946934 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds