2-(3-acetyl-1H-indol-1-yl)-1-[3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]ethan-1-one

• ChemBase ID: 671043
• Molecular Formular: C18H22N2O4
• Molecular Mass: 330.37828
• Monoisotopic Mass: 330.15795719
• SMILES: n1(cc(c2c1cccc2)C(=O)C)CC(=O)N1CC(O)(CO)CCC1
• Canonical SMILES: OCC1(O)CCCN(C1)C(=O)Cn1cc(c2c1cccc2)C(=O)C
• InChI: InChI=1S/C18H22N2O4/c1-13(22)15-9-20(16-6-3-2-5-14(15)16)10-17(23)19-8-4-7-18(24,11-19)12-21/h2-3,5-6,9,21,24H,4,7-8,10-12H2,1H3
• InChIKey: WQSONLAVPHDINL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-acetyl-1H-indol-1-yl)-1-[3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-(3-acetylindol-1-yl)-1-[3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]ethanone
• Synonyms: 1-(1-{2-[3-hydroxy-3-(hydroxymethyl)-1-piperidinyl]-2-oxoethyl}-1H-indol-3-yl)ethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.55671
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.019146558
• LogD (pH = 7.4): -0.019146856
• Log P: -0.019146554
• Molar Refractivity: 89.8296 cm^3
• Polarizability: 35.723427 Å^3
• Polar Surface Area: 82.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.22
• LOG S: -2.73
• Polar Surface Area: 82.77 Å^2
• Rotatable Bonds: 4