2-{1'-acetyl-4-oxo-3,4-dihydrospiro[1-benzopyran-2,4'-piperidine]-7-yloxy}-N-[2-(4-methoxyphenyl)ethyl]acetamide

• ChemBase ID: 221086
• Molecular Formular: C26H30N2O6
• Molecular Mass: 466.5262
• Monoisotopic Mass: 466.21038669
• SMILES: c12c(C(=O)CC3(O1)CCN(C(=O)C)CC3)ccc(c2)OCC(=O)NCCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCNC(=O)COc1ccc2c(c1)OC1(CC2=O)CCN(CC1)C(=O)C
• InChI: InChI=1S/C26H30N2O6/c1-18(29)28-13-10-26(11-14-28)16-23(30)22-8-7-21(15-24(22)34-26)33-17-25(31)27-12-9-19-3-5-20(32-2)6-4-19/h3-8,15H,9-14,16-17H2,1-2H3,(H,27,31)
• InChIKey: HDDQHSNEABRXBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1'-acetyl-4-oxo-3,4-dihydrospiro[1-benzopyran-2,4'-piperidine]-7-yloxy}-N-[2-(4-methoxyphenyl)ethyl]acetamide
• IUPAC Traditional name: 2-{1'-acetyl-4-oxo-3H-spiro[1-benzopyran-2,4'-piperidine]-7-yloxy}-N-[2-(4-methoxyphenyl)ethyl]acetamide

Database IDs

• PubChem SID: 164276996
• PubChem CID: 42507209

CALCULATED PROPERTIES

• Acid pKa: 14.219595
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.0815408
• LogD (pH = 7.4): 1.0815415
• Log P: 1.0815415
• Molar Refractivity: 125.7737 cm^3
• Polarizability: 48.773518 Å^3
• Polar Surface Area: 94.17 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds