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

• ChemBase ID: 514469
• Molecular Formular: C25H28ClN3O2
• Molecular Mass: 437.96172
• Monoisotopic Mass: 437.18700483
• SMILES: N1(C(=O)CCC(C(=O)NCCCn2ccc3c2cccc3)C1)CCc1ccc(Cl)cc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCc1ccc(cc1)Cl)NCCCn1ccc2c1cccc2
• InChI: InChI=1S/C25H28ClN3O2/c26-22-9-6-19(7-10-22)12-16-29-18-21(8-11-24(29)30)25(31)27-14-3-15-28-17-13-20-4-1-2-5-23(20)28/h1-2,4-7,9-10,13,17,21H,3,8,11-12,14-16,18H2,(H,27,31)
• InChIKey: FDPLHCNFFVCYBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.563639
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.6853182
• LogD (pH = 7.4): 3.6853185
• Log P: 3.6853185
• Molar Refractivity: 123.6704 cm^3
• Polarizability: 48.931572 Å^3
• Polar Surface Area: 54.34 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.86
• LOG S: -6.27
• Polar Surface Area: 54.34 Å^2
• Rotatable Bonds: 8