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

• ChemBase ID: 690714
• Molecular Formular: C18H25ClFN5
• Molecular Mass: 365.8760032
• Monoisotopic Mass: 365.17825173
• SMILES: n1(c(nnc1CN(C)C)C1CN(Cc2cc(c(cc2)Cl)F)CCC1)C
• Canonical SMILES: CN(Cc1nnc(n1C)C1CCCN(C1)Cc1ccc(c(c1)F)Cl)C
• InChI: InChI=1S/C18H25ClFN5/c1-23(2)12-17-21-22-18(24(17)3)14-5-4-8-25(11-14)10-13-6-7-15(19)16(20)9-13/h6-7,9,14H,4-5,8,10-12H2,1-3H3
• InChIKey: MJBRUOAKMKDWBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(5-{1-[(4-chloro-3-fluorophenyl)methyl]piperidin-3-yl}-4-methyl-4H-1,2,4-triazol-3-yl)methyl]dimethylamine
• IUPAC Traditional name: [(5-{1-[(4-chloro-3-fluorophenyl)methyl]piperidin-3-yl}-4-methyl-1,2,4-triazol-3-yl)methyl]dimethylamine
• Synonyms: ({5-[1-(4-chloro-3-fluorobenzyl)piperidin-3-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): -0.75758165
• LogD (pH = 7.4): 1.9189823
• Log P: 2.3693812
• Molar Refractivity: 101.6422 cm^3
• Polarizability: 37.99909 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: 2.51
• LOG S: -3.0
• Polar Surface Area: 37.19 Å^2
• Rotatable Bonds: 5