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

• ChemBase ID: 409883
• Molecular Formular: C18H24FN3
• Molecular Mass: 301.4016632
• Monoisotopic Mass: 301.195426
• SMILES: c1(n(c2c(c1)cc(cc2)F)C)CN1CC(N2CCCCC2)C1
• Canonical SMILES: Fc1ccc2c(c1)cc(n2C)CN1CC(C1)N1CCCCC1
• InChI: InChI=1S/C18H24FN3/c1-20-16(10-14-9-15(19)5-6-18(14)20)11-21-12-17(13-21)22-7-3-2-4-8-22/h5-6,9-10,17H,2-4,7-8,11-13H2,1H3
• InChIKey: BFFMYNYXQLBFQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-1-methyl-2-{[3-(piperidin-1-yl)azetidin-1-yl]methyl}-1H-indole
• IUPAC Traditional name: 5-fluoro-1-methyl-2-{[3-(piperidin-1-yl)azetidin-1-yl]methyl}indole
• Synonyms: 5-fluoro-1-methyl-2-[(3-piperidin-1-ylazetidin-1-yl)methyl]-1H-indole

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.088780396
• LogD (pH = 7.4): 1.8157618
• Log P: 3.0570364
• Molar Refractivity: 88.5401 cm^3
• Polarizability: 35.12452 Å^3
• Polar Surface Area: 11.41 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.31
• LOG S: -2.36
• Polar Surface Area: 11.41 Å^2
• Rotatable Bonds: 3