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

• ChemBase ID: 600160
• Molecular Formular: C20H23N3O
• Molecular Mass: 321.41612
• Monoisotopic Mass: 321.18411237
• SMILES: N1(C(=O)CN2c3c(CC2)cccc3)C(c2ncccc2)CCCC1
• Canonical SMILES: O=C(N1CCCCC1c1ccccn1)CN1CCc2c1cccc2
• InChI: InChI=1S/C20H23N3O/c24-20(15-22-14-11-16-7-1-2-9-18(16)22)23-13-6-4-10-19(23)17-8-3-5-12-21-17/h1-3,5,7-9,12,19H,4,6,10-11,13-15H2
• InChIKey: OLJCELNUOBURSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.482199
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.875893
• LogD (pH = 7.4): 2.8899832
• Log P: 2.890166
• Molar Refractivity: 95.3172 cm^3
• Polarizability: 36.411 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.49
• LOG S: -2.37
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 3