[(5-{1-[(3-chloro-4-fluorophenyl)methyl]piperidin-4-yl}-4-methyl-4H-1,2,4-triazol-3-yl)methyl]dimethylamine

• ChemBase ID: 439121
• Molecular Formular: C18H25ClFN5
• Molecular Mass: 365.8760032
• Monoisotopic Mass: 365.17825173
• SMILES: n1(c(nnc1C1CCN(Cc2cc(c(cc2)F)Cl)CC1)CN(C)C)C
• Canonical SMILES: CN(Cc1nnc(n1C)C1CCN(CC1)Cc1ccc(c(c1)Cl)F)C
• InChI: InChI=1S/C18H25ClFN5/c1-23(2)12-17-21-22-18(24(17)3)14-6-8-25(9-7-14)11-13-4-5-16(20)15(19)10-13/h4-5,10,14H,6-9,11-12H2,1-3H3
• InChIKey: HAKFCLZZAPILAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(5-{1-[(3-chloro-4-fluorophenyl)methyl]piperidin-4-yl}-4-methyl-4H-1,2,4-triazol-3-yl)methyl]dimethylamine
• IUPAC Traditional name: [(5-{1-[(3-chloro-4-fluorophenyl)methyl]piperidin-4-yl}-4-methyl-1,2,4-triazol-3-yl)methyl]dimethylamine
• Synonyms: ({5-[1-(3-chloro-4-fluorobenzyl)piperidin-4-yl]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)dimethylamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.7686644
• LogD (pH = 7.4): 1.8518271
• Log P: 2.2134738
• Molar Refractivity: 101.7962 cm^3
• Polarizability: 37.99995 Å^3
• Polar Surface Area: 37.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.41
• LOG S: -2.92
• Polar Surface Area: 37.19 Å^2
• Rotatable Bonds: 5