2-(1H-indol-3-yl)-1-[2-(pyridin-2-yl)piperidin-1-yl]ethan-1-one

• ChemBase ID: 425045
• Molecular Formular: C20H21N3O
• Molecular Mass: 319.40024
• Monoisotopic Mass: 319.16846231
• SMILES: N1(C(=O)Cc2c[nH]c3c2cccc3)C(c2ncccc2)CCCC1
• Canonical SMILES: O=C(N1CCCCC1c1ccccn1)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C20H21N3O/c24-20(13-15-14-22-17-8-2-1-7-16(15)17)23-12-6-4-10-19(23)18-9-3-5-11-21-18/h1-3,5,7-9,11,14,19,22H,4,6,10,12-13H2
• InChIKey: PZYGLICEVUEKDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-indol-3-yl)-1-[2-(pyridin-2-yl)piperidin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-(1H-indol-3-yl)-1-[2-(pyridin-2-yl)piperidin-1-yl]ethanone
• Synonyms: 3-{2-oxo-2-[2-(2-pyridinyl)-1-piperidinyl]ethyl}-1H-indole

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.057804
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.9864872
• LogD (pH = 7.4): 3.0005777
• Log P: 3.0007606
• Molar Refractivity: 93.8885 cm^3
• Polarizability: 37.630417 Å^3
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.46
• LOG S: -2.33
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 3