3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-7,8-dihydroxy-4-methyl-2H-chromen-2-one

• ChemBase ID: 218330
• Molecular Formular: C24H25NO5
• Molecular Mass: 407.459
• Monoisotopic Mass: 407.17327291
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2O)O)CC(=O)N1CCC(Cc2ccccc2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)Cc1ccccc1)Cc1c(=O)oc2c(c1C)ccc(c2O)O
• InChI: InChI=1S/C24H25NO5/c1-15-18-7-8-20(26)22(28)23(18)30-24(29)19(15)14-21(27)25-11-9-17(10-12-25)13-16-5-3-2-4-6-16/h2-8,17,26,28H,9-14H2,1H3
• InChIKey: FTHQXXQYJVVVEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-7,8-dihydroxy-4-methyl-2H-chromen-2-one
• IUPAC Traditional name: 3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-7,8-dihydroxy-4-methylchromen-2-one

Database IDs

• PubChem SID: 164274240
• PubChem CID: 16408301

CALCULATED PROPERTIES

• Acid pKa: 7.976759
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.0002317
• LogD (pH = 7.4): 3.9003782
• Log P: 4.0016685
• Molar Refractivity: 113.4181 cm^3
• Polarizability: 43.48706 Å^3
• Polar Surface Area: 87.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds