5-fluoro-3-methyl-N-[2-(1-methylpiperidin-3-yl)ethyl]-1H-indole-2-carboxamide

• ChemBase ID: 728484
• Molecular Formular: C18H24FN3O
• Molecular Mass: 317.4010632
• Monoisotopic Mass: 317.19034062
• SMILES: c1([nH]c2c(c1C)cc(cc2)F)C(=O)NCCC1CN(CCC1)C
• Canonical SMILES: CN1CCCC(C1)CCNC(=O)c1[nH]c2c(c1C)cc(cc2)F
• InChI: InChI=1S/C18H24FN3O/c1-12-15-10-14(19)5-6-16(15)21-17(12)18(23)20-8-7-13-4-3-9-22(2)11-13/h5-6,10,13,21H,3-4,7-9,11H2,1-2H3,(H,20,23)
• InChIKey: DAYKPDYHVGDZMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-3-methyl-N-[2-(1-methylpiperidin-3-yl)ethyl]-1H-indole-2-carboxamide
• IUPAC Traditional name: 5-fluoro-3-methyl-N-[2-(1-methylpiperidin-3-yl)ethyl]-1H-indole-2-carboxamide
• Synonyms: 5-fluoro-3-methyl-N-[2-(1-methylpiperidin-3-yl)ethyl]-1H-indole-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.601343
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.7041578
• LogD (pH = 7.4): 0.6531596
• Log P: 2.6544242
• Molar Refractivity: 91.1248 cm^3
• Polarizability: 35.312775 Å^3
• Polar Surface Area: 48.13 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: 3.64
• LOG S: -4.62
• Polar Surface Area: 48.13 Å^2
• Rotatable Bonds: 4