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

• ChemBase ID: 220685
• Molecular Formular: C23H25N3O5
• Molecular Mass: 423.4617
• Monoisotopic Mass: 423.17942092
• SMILES: c12c(C(=O)CC3(O1)CCN(C(=O)C)CC3)ccc(c2)OCC(=O)NCc1cnccc1
• Canonical SMILES: O=C(NCc1cccnc1)COc1ccc2c(c1)OC1(CC2=O)CCN(CC1)C(=O)C
• InChI: InChI=1S/C23H25N3O5/c1-16(27)26-9-6-23(7-10-26)12-20(28)19-5-4-18(11-21(19)31-23)30-15-22(29)25-14-17-3-2-8-24-13-17/h2-5,8,11,13H,6-7,9-10,12,14-15H2,1H3,(H,25,29)
• InChIKey: KSYBTSNMYCBGMW-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-(pyridin-3-ylmethyl)acetamide
• IUPAC Traditional name: 2-{1'-acetyl-4-oxo-3H-spiro[1-benzopyran-2,4'-piperidine]-7-yloxy}-N-(pyridin-3-ylmethyl)acetamide

Database IDs

• PubChem SID: 164276595
• PubChem CID: 42506707

CALCULATED PROPERTIES

• Acid pKa: 13.387053
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.33965945
• LogD (pH = 7.4): -0.26813495
• Log P: -0.2671208
• Molar Refractivity: 112.3986 cm^3
• Polarizability: 43.52518 Å^3
• Polar Surface Area: 97.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds