1-{3-[5-(benzyloxy)-1H-indol-1-yl]propanoyl}piperidine-3-carboxylic acid

• ChemBase ID: 223353
• Molecular Formular: C24H26N2O4
• Molecular Mass: 406.47424
• Monoisotopic Mass: 406.18925732
• SMILES: N1(C(=O)CCn2c3c(cc2)cc(OCc2ccccc2)cc3)CC(C(=O)O)CCC1
• Canonical SMILES: OC(=O)C1CCCN(C1)C(=O)CCn1ccc2c1ccc(c2)OCc1ccccc1
• InChI: InChI=1S/C24H26N2O4/c27-23(26-12-4-7-20(16-26)24(28)29)11-14-25-13-10-19-15-21(8-9-22(19)25)30-17-18-5-2-1-3-6-18/h1-3,5-6,8-10,13,15,20H,4,7,11-12,14,16-17H2,(H,28,29)
• InChIKey: FYZYSEWVLYUENI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[5-(benzyloxy)-1H-indol-1-yl]propanoyl}piperidine-3-carboxylic acid
• IUPAC Traditional name: 1-{3-[5-(benzyloxy)indol-1-yl]propanoyl}piperidine-3-carboxylic acid

Database IDs

• PubChem SID: 164279263
• PubChem CID: 49652159

CALCULATED PROPERTIES

• Acid pKa: 4.4614334
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3717167
• LogD (pH = 7.4): 0.6070066
• Log P: 3.4469094
• Molar Refractivity: 113.7445 cm^3
• Polarizability: 45.199078 Å^3
• Polar Surface Area: 71.77 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds