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

• ChemBase ID: 219597
• Molecular Formular: C30H36N2O5
• Molecular Mass: 504.61724
• Monoisotopic Mass: 504.26242226
• SMILES: c1(c2c(oc(=O)c1CC(=O)NC1CCN(Cc3ccccc3)CC1)c1c(OC(CC1)(C)C)cc2OC)C
• Canonical SMILES: COc1cc2OC(C)(C)CCc2c2c1c(C)c(CC(=O)NC1CCN(CC1)Cc1ccccc1)c(=O)o2
• InChI: InChI=1S/C30H36N2O5/c1-19-23(16-26(33)31-21-11-14-32(15-12-21)18-20-8-6-5-7-9-20)29(34)36-28-22-10-13-30(2,3)37-24(22)17-25(35-4)27(19)28/h5-9,17,21H,10-16,18H2,1-4H3,(H,31,33)
• InChIKey: YGYZPDUFBPMTEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164275507
• PubChem CID: 16409493

CALCULATED PROPERTIES

• Acid pKa: 14.644015
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.66212654
• LogD (pH = 7.4): 2.3866
• Log P: 3.6369107
• Molar Refractivity: 143.1307 cm^3
• Polarizability: 55.467323 Å^3
• Polar Surface Area: 77.1 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds