5-fluoro-3-methyl-2-({4-[1-(4-methylpiperazin-1-yl)ethyl]piperidin-1-yl}methyl)-1H-indole

• ChemBase ID: 493161
• Molecular Formular: C22H33FN4
• Molecular Mass: 372.5226232
• Monoisotopic Mass: 372.2689253
• SMILES: c1([nH]c2c(c1C)cc(cc2)F)CN1CCC(C(N2CCN(CC2)C)C)CC1
• Canonical SMILES: CN1CCN(CC1)C(C1CCN(CC1)Cc1[nH]c2c(c1C)cc(cc2)F)C
• InChI: InChI=1S/C22H33FN4/c1-16-20-14-19(23)4-5-21(20)24-22(16)15-26-8-6-18(7-9-26)17(2)27-12-10-25(3)11-13-27/h4-5,14,17-18,24H,6-13,15H2,1-3H3
• InChIKey: LSEXPHRMFXJKLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-3-methyl-2-({4-[1-(4-methylpiperazin-1-yl)ethyl]piperidin-1-yl}methyl)-1H-indole
• IUPAC Traditional name: 5-fluoro-3-methyl-2-({4-[1-(4-methylpiperazin-1-yl)ethyl]piperidin-1-yl}methyl)-1H-indole
• Synonyms: 5-fluoro-3-methyl-2-({4-[1-(4-methyl-1-piperazinyl)ethyl]-1-piperidinyl}methyl)-1H-indole

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.81085
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.87073
• LogD (pH = 7.4): 0.09332111
• Log P: 3.3406305
• Molar Refractivity: 111.5603 cm^3
• Polarizability: 44.032326 Å^3
• Polar Surface Area: 25.51 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: 2.56
• LOG S: -3.09
• Polar Surface Area: 25.51 Å^2
• Rotatable Bonds: 4