3-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]-2-methyl-1-(2-phenylethyl)-4,5,6,7-tetrahydro-1H-indol-4-one

• ChemBase ID: 829367
• Molecular Formular: C24H30N2O3
• Molecular Mass: 394.5066
• Monoisotopic Mass: 394.22564283
• SMILES: c1(c2c(n(c1C)CCc1ccccc1)CCCC2=O)CC(=O)N1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)C(=O)Cc1c(C)n(c2c1C(=O)CCC2)CCc1ccccc1
• InChI: InChI=1S/C24H30N2O3/c1-17-20(16-23(29)25-13-11-19(27)12-14-25)24-21(8-5-9-22(24)28)26(17)15-10-18-6-3-2-4-7-18/h2-4,6-7,19,27H,5,8-16H2,1H3
• InChIKey: QYQLQSGKUDODJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]-2-methyl-1-(2-phenylethyl)-4,5,6,7-tetrahydro-1H-indol-4-one
• IUPAC Traditional name: 3-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]-2-methyl-1-(2-phenylethyl)-6,7-dihydro-5H-indol-4-one
• Synonyms: 3-[2-(4-hydroxy-1-piperidinyl)-2-oxoethyl]-2-methyl-1-(2-phenylethyl)-1,5,6,7-tetrahydro-4H-indol-4-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.144721
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1576915
• LogD (pH = 7.4): 2.1576915
• Log P: 2.1576915
• Molar Refractivity: 115.1785 cm^3
• Polarizability: 43.597404 Å^3
• Polar Surface Area: 62.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.42
• LOG S: -5.3
• Polar Surface Area: 62.54 Å^2
• Rotatable Bonds: 5