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

• ChemBase ID: 726718
• Molecular Formular: C23H28N2O3
• Molecular Mass: 380.48002
• Monoisotopic Mass: 380.20999277
• SMILES: n1(c2c(c(c1C)CC(=O)N1CCC(CC1)O)C(=O)CCC2)Cc1ccccc1
• Canonical SMILES: OC1CCN(CC1)C(=O)Cc1c(C)n(c2c1C(=O)CCC2)Cc1ccccc1
• InChI: InChI=1S/C23H28N2O3/c1-16-19(14-22(28)24-12-10-18(26)11-13-24)23-20(8-5-9-21(23)27)25(16)15-17-6-3-2-4-7-17/h2-4,6-7,18,26H,5,8-15H2,1H3
• InChIKey: LBEODCSESNMASV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 1
• Log P: 3.09
• LOG S: -4.54
• Polar Surface Area: 62.54 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 15.144404
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8690302
• LogD (pH = 7.4): 1.8690304
• Log P: 1.8690304
• Molar Refractivity: 110.4235 cm^3
• Polarizability: 41.833195 Å^3
• Polar Surface Area: 62.54 Å^2
• Rotatable Bonds: 4