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

• ChemBase ID: 865875
• Molecular Formular: C20H29FN6
• Molecular Mass: 372.4828632
• Monoisotopic Mass: 372.24377318
• SMILES: n1n(cc(n1)CNC)C1CCN(C2CCN(c3ccc(cc3)F)CC2)CC1
• Canonical SMILES: CNCc1nnn(c1)C1CCN(CC1)C1CCN(CC1)c1ccc(cc1)F
• InChI: InChI=1S/C20H29FN6/c1-22-14-17-15-27(24-23-17)20-8-12-26(13-9-20)19-6-10-25(11-7-19)18-4-2-16(21)3-5-18/h2-5,15,19-20,22H,6-14H2,1H3
• InChIKey: LSTOBNJNJPEXSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1-{1-[1-(4-fluorophenyl)piperidin-4-yl]piperidin-4-yl}-1H-1,2,3-triazol-4-yl)methyl](methyl)amine
• IUPAC Traditional name: [(1-{1-[1-(4-fluorophenyl)piperidin-4-yl]piperidin-4-yl}-1,2,3-triazol-4-yl)methyl](methyl)amine
• Synonyms: ({1-[1'-(4-fluorophenyl)-1,4'-bipiperidin-4-yl]-1H-1,2,3-triazol-4-yl}methyl)methylamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -4.0492096
• LogD (pH = 7.4): -0.9516327
• Log P: 1.7474852
• Molar Refractivity: 117.6613 cm^3
• Polarizability: 40.260864 Å^3
• Polar Surface Area: 49.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.13
• LOG S: -1.87
• Polar Surface Area: 49.22 Å^2
• Rotatable Bonds: 5