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

• ChemBase ID: 685388
• Molecular Formular: C22H23FN2O2
• Molecular Mass: 366.4286232
• Monoisotopic Mass: 366.17435621
• SMILES: c1(c[nH]c2c1cccc2)CN1CC(C(=O)c2c(ccc(c2)F)OC)CCC1
• Canonical SMILES: COc1ccc(cc1C(=O)C1CCCN(C1)Cc1c[nH]c2c1cccc2)F
• InChI: InChI=1S/C22H23FN2O2/c1-27-21-9-8-17(23)11-19(21)22(26)15-5-4-10-25(13-15)14-16-12-24-20-7-3-2-6-18(16)20/h2-3,6-9,11-12,15,24H,4-5,10,13-14H2,1H3
• InChIKey: TZIXTWFYPWIKSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[3-(5-fluoro-2-methoxybenzoyl)piperidin-1-yl]methyl}-1H-indole
• IUPAC Traditional name: 3-{[3-(5-fluoro-2-methoxybenzoyl)piperidin-1-yl]methyl}-1H-indole
• Synonyms: (5-fluoro-2-methoxyphenyl)[1-(1H-indol-3-ylmethyl)-3-piperidinyl]methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.55474
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2468717
• LogD (pH = 7.4): 3.0174782
• Log P: 3.9816923
• Molar Refractivity: 104.4118 cm^3
• Polarizability: 41.03321 Å^3
• Polar Surface Area: 45.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.53
• LOG S: -4.23
• Polar Surface Area: 45.33 Å^2
• Rotatable Bonds: 4