1-[2-(4-chlorophenyl)ethyl]-N-(1H-indol-2-ylmethyl)-6-oxopiperidine-3-carboxamide

• ChemBase ID: 339524
• Molecular Formular: C23H24ClN3O2
• Molecular Mass: 409.90856
• Monoisotopic Mass: 409.1557047
• SMILES: N1(C(=O)CCC(C(=O)NCc2[nH]c3c(c2)cccc3)C1)CCc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)CCN1CC(CCC1=O)C(=O)NCc1cc2c([nH]1)cccc2
• InChI: InChI=1S/C23H24ClN3O2/c24-19-8-5-16(6-9-19)11-12-27-15-18(7-10-22(27)28)23(29)25-14-20-13-17-3-1-2-4-21(17)26-20/h1-6,8-9,13,18,26H,7,10-12,14-15H2,(H,25,29)
• InChIKey: WYCPMORMXHINAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(4-chlorophenyl)ethyl]-N-(1H-indol-2-ylmethyl)-6-oxopiperidine-3-carboxamide
• IUPAC Traditional name: 1-[2-(4-chlorophenyl)ethyl]-N-(1H-indol-2-ylmethyl)-6-oxopiperidine-3-carboxamide
• Synonyms: 1-[2-(4-chlorophenyl)ethyl]-N-(1H-indol-2-ylmethyl)-6-oxo-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.113364
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.244436
• LogD (pH = 7.4): 3.244436
• Log P: 3.244436
• Molar Refractivity: 114.3094 cm^3
• Polarizability: 45.24298 Å^3
• Polar Surface Area: 65.2 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.76
• LOG S: -5.38
• Polar Surface Area: 65.2 Å^2
• Rotatable Bonds: 6