ethyl 1-(1H-indole-5-carbonyl)-4-(3-phenylpropyl)piperidine-4-carboxylate

• ChemBase ID: 597956
• Molecular Formular: C26H30N2O3
• Molecular Mass: 418.528
• Monoisotopic Mass: 418.22564283
• SMILES: C(=O)(N1CCC(C(=O)OCC)(CC1)CCCc1ccccc1)c1cc2c([nH]cc2)cc1
• Canonical SMILES: CCOC(=O)C1(CCCc2ccccc2)CCN(CC1)C(=O)c1ccc2c(c1)cc[nH]2
• InChI: InChI=1S/C26H30N2O3/c1-2-31-25(30)26(13-6-9-20-7-4-3-5-8-20)14-17-28(18-15-26)24(29)22-10-11-23-21(19-22)12-16-27-23/h3-5,7-8,10-12,16,19,27H,2,6,9,13-15,17-18H2,1H3
• InChIKey: LKYVTLVYLYZLIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-(1H-indole-5-carbonyl)-4-(3-phenylpropyl)piperidine-4-carboxylate
• IUPAC Traditional name: ethyl 1-(1H-indole-5-carbonyl)-4-(3-phenylpropyl)piperidine-4-carboxylate
• Synonyms: ethyl 1-(1H-indol-5-ylcarbonyl)-4-(3-phenylpropyl)-4-piperidinecarboxylate

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 62.4 Å^2
• Rotatable Bonds: 6
• H Acceptors: 3
• H Donor: 1
• Log P: 4.48
• LOG S: -7.21

JChem

• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 15.916976
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.969337
• LogD (pH = 7.4): 4.969337
• Log P: 4.969337
• Molar Refractivity: 122.3149 cm^3
• Polarizability: 48.191647 Å^3
• Polar Surface Area: 62.4 Å^2