1-[2-(7-hydroxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)acetyl]-4-phenylpiperidine-4-carboxylic acid

• ChemBase ID: 200737
• Molecular Formular: C25H25NO6
• Molecular Mass: 435.4691
• Monoisotopic Mass: 435.16818753
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2C)O)CC(=O)N1CCC(C(=O)O)(CC1)c1ccccc1
• Canonical SMILES: O=C(N1CCC(CC1)(C(=O)O)c1ccccc1)Cc1c(=O)oc2c(c1C)ccc(c2C)O
• InChI: InChI=1S/C25H25NO6/c1-15-18-8-9-20(27)16(2)22(18)32-23(29)19(15)14-21(28)26-12-10-25(11-13-26,24(30)31)17-6-4-3-5-7-17/h3-9,27H,10-14H2,1-2H3,(H,30,31)
• InChIKey: BSISNVIAHSCOHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(7-hydroxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)acetyl]-4-phenylpiperidine-4-carboxylic acid
• IUPAC Traditional name: 1-[2-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)acetyl]-4-phenylpiperidine-4-carboxylic acid

Database IDs

• PubChem SID: 164256647
• PubChem CID: 5871413

CALCULATED PROPERTIES

• Acid pKa: 3.92493
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.633333
• LogD (pH = 7.4): -0.046470188
• Log P: 3.215826
• Molar Refractivity: 118.0697 cm^3
• Polarizability: 45.250603 Å^3
• Polar Surface Area: 104.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds