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

• ChemBase ID: 516997
• Molecular Formular: C24H26N2O3
• Molecular Mass: 390.47484
• Monoisotopic Mass: 390.1943427
• SMILES: C1(CN(C(=O)c2cc3c([nH]cc3)cc2)CCC1)(C(=O)OCC)Cc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)c1ccc2c(c1)cc[nH]2)Cc1ccccc1
• InChI: InChI=1S/C24H26N2O3/c1-2-29-23(28)24(16-18-7-4-3-5-8-18)12-6-14-26(17-24)22(27)20-9-10-21-19(15-20)11-13-25-21/h3-5,7-11,13,15,25H,2,6,12,14,16-17H2,1H3
• InChIKey: OZFIZGQDTPQPHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.916491
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.2361073
• LogD (pH = 7.4): 4.2361073
• Log P: 4.2361073
• Molar Refractivity: 112.9589 cm^3
• Polarizability: 44.579247 Å^3
• Polar Surface Area: 62.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.55
• LOG S: -5.0
• Polar Surface Area: 62.4 Å^2
• Rotatable Bonds: 4