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

• ChemBase ID: 443905
• Molecular Formular: C24H28N4O2
• Molecular Mass: 404.50472
• Monoisotopic Mass: 404.22122616
• SMILES: N1(C(=O)CCC(C(=O)NCCCn2ccc3c2cccc3)C1)CCc1ncccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCc1ccccn1)NCCCn1ccc2c1cccc2
• InChI: InChI=1S/C24H28N4O2/c29-23-10-9-20(18-28(23)17-12-21-7-3-4-13-25-21)24(30)26-14-5-15-27-16-11-19-6-1-2-8-22(19)27/h1-4,6-8,11,13,16,20H,5,9-10,12,14-15,17-18H2,(H,26,30)
• InChIKey: UJJTVJHHACSNFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.671483
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8494518
• LogD (pH = 7.4): 1.8928404
• Log P: 1.8934249
• Molar Refractivity: 116.1309 cm^3
• Polarizability: 46.18008 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.39
• LOG S: -5.06
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 8