ethyl 1-(1H-indole-5-carbonyl)-3-(2-phenylethyl)piperidine-3-carboxylate

• ChemBase ID: 638375
• Molecular Formular: C25H28N2O3
• Molecular Mass: 404.50142
• Monoisotopic Mass: 404.20999277
• SMILES: C1(CN(C(=O)c2cc3c([nH]cc3)cc2)CCC1)(C(=O)OCC)CCc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)c1ccc2c(c1)cc[nH]2)CCc1ccccc1
• InChI: InChI=1S/C25H28N2O3/c1-2-30-24(29)25(14-11-19-7-4-3-5-8-19)13-6-16-27(18-25)23(28)21-9-10-22-20(17-21)12-15-26-22/h3-5,7-10,12,15,17,26H,2,6,11,13-14,16,18H2,1H3
• InChIKey: OJNSPQWHAHVJGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-(1H-indole-5-carbonyl)-3-(2-phenylethyl)piperidine-3-carboxylate
• IUPAC Traditional name: ethyl 1-(1H-indole-5-carbonyl)-3-(2-phenylethyl)piperidine-3-carboxylate
• Synonyms: ethyl 1-(1H-indol-5-ylcarbonyl)-3-(2-phenylethyl)-3-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 62.4 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 15.916496
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.680676
• LogD (pH = 7.4): 4.680676
• Log P: 4.680676
• Molar Refractivity: 117.5599 cm^3
• Polarizability: 46.42407 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 62.4 Å^2
• Rotatable Bonds: 5
• H Acceptors: 3
• H Donor: 1
• Log P: 4.93
• LOG S: -6.09