[(1-{1-[(6-fluoro-1H-indol-3-yl)methyl]piperidin-4-yl}-1H-1,2,3-triazol-4-yl)methyl](methyl)amine

• ChemBase ID: 738364
• Molecular Formular: C18H23FN6
• Molecular Mass: 342.4138232
• Monoisotopic Mass: 342.19682299
• SMILES: n1n(cc(n1)CNC)C1CCN(Cc2c3c([nH]c2)cc(cc3)F)CC1
• Canonical SMILES: CNCc1nnn(c1)C1CCN(CC1)Cc1c[nH]c2c1ccc(c2)F
• InChI: InChI=1S/C18H23FN6/c1-20-10-15-12-25(23-22-15)16-4-6-24(7-5-16)11-13-9-21-18-8-14(19)2-3-17(13)18/h2-3,8-9,12,16,20-21H,4-7,10-11H2,1H3
• InChIKey: HNHJSBINVIQAMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1-{1-[(6-fluoro-1H-indol-3-yl)methyl]piperidin-4-yl}-1H-1,2,3-triazol-4-yl)methyl](methyl)amine
• IUPAC Traditional name: [(1-{1-[(6-fluoro-1H-indol-3-yl)methyl]piperidin-4-yl}-1,2,3-triazol-4-yl)methyl](methyl)amine
• Synonyms: 1-(1-{1-[(6-fluoro-1H-indol-3-yl)methyl]-4-piperidinyl}-1H-1,2,3-triazol-4-yl)-N-methylmethanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.559643
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.8910658
• LogD (pH = 7.4): -0.49729142
• Log P: 1.6527939
• Molar Refractivity: 107.4108 cm^3
• Polarizability: 37.67347 Å^3
• Polar Surface Area: 61.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.98
• LOG S: -1.53
• Polar Surface Area: 61.77 Å^2
• Rotatable Bonds: 5