N-[3-(1H-indol-1-yl)propyl]-6-oxo-1-(2-phenylethyl)piperidine-3-carboxamide

• ChemBase ID: 337593
• Molecular Formular: C25H29N3O2
• Molecular Mass: 403.51666
• Monoisotopic Mass: 403.22597718
• SMILES: N1(C(=O)CCC(C(=O)NCCCn2ccc3c2cccc3)C1)CCc1ccccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCc1ccccc1)NCCCn1ccc2c1cccc2
• InChI: InChI=1S/C25H29N3O2/c29-24-12-11-22(19-28(24)17-13-20-7-2-1-3-8-20)25(30)26-15-6-16-27-18-14-21-9-4-5-10-23(21)27/h1-5,7-10,14,18,22H,6,11-13,15-17,19H2,(H,26,30)
• InChIKey: ZJAPDQLWRRGRPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(1H-indol-1-yl)propyl]-6-oxo-1-(2-phenylethyl)piperidine-3-carboxamide
• IUPAC Traditional name: N-[3-(indol-1-yl)propyl]-6-oxo-1-(2-phenylethyl)piperidine-3-carboxamide
• Synonyms: N-[3-(1H-indol-1-yl)propyl]-6-oxo-1-(2-phenylethyl)-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.934821
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0812736
• LogD (pH = 7.4): 3.0812738
• Log P: 3.0812738
• Molar Refractivity: 118.8656 cm^3
• Polarizability: 47.099094 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: 3.89
• LOG S: -5.51
• Polar Surface Area: 54.34 Å^2
• Rotatable Bonds: 8