{3-[(3-chlorophenyl)methyl]-1-(5-fluoro-1H-indole-2-carbonyl)piperidin-3-yl}methanol

• ChemBase ID: 529298
• Molecular Formular: C22H22ClFN2O2
• Molecular Mass: 400.8736832
• Monoisotopic Mass: 400.13538385
• SMILES: c1(C(=O)N2CC(Cc3cc(Cl)ccc3)(CO)CCC2)[nH]c2c(c1)cc(cc2)F
• Canonical SMILES: OCC1(CCCN(C1)C(=O)c1cc2c([nH]1)ccc(c2)F)Cc1cccc(c1)Cl
• InChI: InChI=1S/C22H22ClFN2O2/c23-17-4-1-3-15(9-17)12-22(14-27)7-2-8-26(13-22)21(28)20-11-16-10-18(24)5-6-19(16)25-20/h1,3-6,9-11,25,27H,2,7-8,12-14H2
• InChIKey: XREKEZFIKHWMNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {3-[(3-chlorophenyl)methyl]-1-(5-fluoro-1H-indole-2-carbonyl)piperidin-3-yl}methanol
• IUPAC Traditional name: {3-[(3-chlorophenyl)methyl]-1-(5-fluoro-1H-indole-2-carbonyl)piperidin-3-yl}methanol
• Synonyms: {3-(3-chlorobenzyl)-1-[(5-fluoro-1H-indol-2-yl)carbonyl]-3-piperidinyl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.399907
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.927689
• LogD (pH = 7.4): 3.9276855
• Log P: 3.9276893
• Molar Refractivity: 108.3974 cm^3
• Polarizability: 42.26203 Å^3
• Polar Surface Area: 56.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.6
• LOG S: -5.73
• Polar Surface Area: 56.33 Å^2
• Rotatable Bonds: 4