{3-[(2,4-difluorophenyl)methyl]-1-(1-methyl-1H-indole-3-carbonyl)piperidin-3-yl}methanol

• ChemBase ID: 378499
• Molecular Formular: C23H24F2N2O2
• Molecular Mass: 398.4456664
• Monoisotopic Mass: 398.18058446
• SMILES: c1(C(=O)N2CC(Cc3c(cc(cc3)F)F)(CO)CCC2)cn(c2c1cccc2)C
• Canonical SMILES: OCC1(CCCN(C1)C(=O)c1cn(c2c1cccc2)C)Cc1ccc(cc1F)F
• InChI: InChI=1S/C23H24F2N2O2/c1-26-13-19(18-5-2-3-6-21(18)26)22(29)27-10-4-9-23(14-27,15-28)12-16-7-8-17(24)11-20(16)25/h2-3,5-8,11,13,28H,4,9-10,12,14-15H2,1H3
• InChIKey: YWISNWDJNKVCRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {3-[(2,4-difluorophenyl)methyl]-1-(1-methyl-1H-indole-3-carbonyl)piperidin-3-yl}methanol
• IUPAC Traditional name: {3-[(2,4-difluorophenyl)methyl]-1-(1-methylindole-3-carbonyl)piperidin-3-yl}methanol
• Synonyms: {3-(2,4-difluorobenzyl)-1-[(1-methyl-1H-indol-3-yl)carbonyl]-3-piperidinyl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.059475
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.7700212
• LogD (pH = 7.4): 3.7700214
• Log P: 3.7700214
• Molar Refractivity: 108.8282 cm^3
• Polarizability: 41.816235 Å^3
• Polar Surface Area: 45.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.19
• LOG S: -5.7
• Polar Surface Area: 45.47 Å^2
• Rotatable Bonds: 4