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

• ChemBase ID: 730359
• Molecular Formular: C23H27FN2O3
• Molecular Mass: 398.4704832
• Monoisotopic Mass: 398.20057095
• SMILES: n1(c2c(c(c1C)CC(=O)N1CC(O)CCC1)C(=O)CCC2)Cc1c(F)cccc1
• Canonical SMILES: OC1CCCN(C1)C(=O)Cc1c(C)n(c2c1C(=O)CCC2)Cc1ccccc1F
• InChI: InChI=1S/C23H27FN2O3/c1-15-18(12-22(29)25-11-5-7-17(27)14-25)23-20(9-4-10-21(23)28)26(15)13-16-6-2-3-8-19(16)24/h2-3,6,8,17,27H,4-5,7,9-14H2,1H3
• InChIKey: FZLUZBCKNMDKLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.850913
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.469135
• LogD (pH = 7.4): 2.4691353
• Log P: 2.4691353
• Molar Refractivity: 110.4191 cm^3
• Polarizability: 41.514183 Å^3
• Polar Surface Area: 62.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.94
• LOG S: -4.54
• Polar Surface Area: 62.54 Å^2
• Rotatable Bonds: 4