N-(1-benzylpiperidin-4-yl)-2-({4,8,8-trimethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)acetamide

• ChemBase ID: 214504
• Molecular Formular: C29H34N2O5
• Molecular Mass: 490.59066
• Monoisotopic Mass: 490.2467722
• SMILES: c12c(c(cc(=O)o2)C)c(cc2c1CCC(O2)(C)C)OCC(=O)NC1CCN(Cc2ccccc2)CC1
• Canonical SMILES: O=C(NC1CCN(CC1)Cc1ccccc1)COc1cc2OC(C)(C)CCc2c2c1c(C)cc(=O)o2
• InChI: InChI=1S/C29H34N2O5/c1-19-15-26(33)35-28-22-9-12-29(2,3)36-23(22)16-24(27(19)28)34-18-25(32)30-21-10-13-31(14-11-21)17-20-7-5-4-6-8-20/h4-8,15-16,21H,9-14,17-18H2,1-3H3,(H,30,32)
• InChIKey: ZXYDZMCYGIOPHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-benzylpiperidin-4-yl)-2-({4,8,8-trimethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)acetamide
• IUPAC Traditional name: N-(1-benzylpiperidin-4-yl)-2-({4,8,8-trimethyl-2-oxo-9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)acetamide

Database IDs

• PubChem SID: 164270414
• PubChem CID: 4967713

CALCULATED PROPERTIES

• Acid pKa: 14.870176
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.6202332
• LogD (pH = 7.4): 2.3447068
• Log P: 3.5950165
• Molar Refractivity: 138.5918 cm^3
• Polarizability: 53.62624 Å^3
• Polar Surface Area: 77.1 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds