2-(1-methyl-1H-indol-3-yl)-1-{2-[2-(morpholin-4-yl)ethyl]piperidin-1-yl}ethan-1-one

• ChemBase ID: 497268
• Molecular Formular: C22H31N3O2
• Molecular Mass: 369.50044
• Monoisotopic Mass: 369.24162725
• SMILES: c1(cn(c2c1cccc2)C)CC(=O)N1C(CCN2CCOCC2)CCCC1
• Canonical SMILES: O=C(N1CCCCC1CCN1CCOCC1)Cc1cn(c2c1cccc2)C
• InChI: InChI=1S/C22H31N3O2/c1-23-17-18(20-7-2-3-8-21(20)23)16-22(26)25-10-5-4-6-19(25)9-11-24-12-14-27-15-13-24/h2-3,7-8,17,19H,4-6,9-16H2,1H3
• InChIKey: BQVRTNMLYNBOBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-methyl-1H-indol-3-yl)-1-{2-[2-(morpholin-4-yl)ethyl]piperidin-1-yl}ethan-1-one
• IUPAC Traditional name: 2-(1-methylindol-3-yl)-1-{2-[2-(morpholin-4-yl)ethyl]piperidin-1-yl}ethanone
• Synonyms: 1-methyl-3-(2-{2-[2-(4-morpholinyl)ethyl]-1-piperidinyl}-2-oxoethyl)-1H-indole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.7279652
• LogD (pH = 7.4): 2.1639545
• Log P: 2.3440788
• Molar Refractivity: 108.7356 cm^3
• Polarizability: 43.216774 Å^3
• Polar Surface Area: 37.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.47
• LOG S: -4.0
• Polar Surface Area: 37.71 Å^2
• Rotatable Bonds: 5