1-[(3-chlorophenyl)methyl]-4-[4-methyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine

• ChemBase ID: 856493
• Molecular Formular: C18H22ClN7
• Molecular Mass: 371.86718
• Monoisotopic Mass: 371.16252142
• SMILES: c1(n(c(nn1)C1CCN(Cc2cc(Cl)ccc2)CC1)C)Cn1ncnc1
• Canonical SMILES: Clc1cccc(c1)CN1CCC(CC1)c1nnc(n1C)Cn1cncn1
• InChI: InChI=1S/C18H22ClN7/c1-24-17(11-26-13-20-12-21-26)22-23-18(24)15-5-7-25(8-6-15)10-14-3-2-4-16(19)9-14/h2-4,9,12-13,15H,5-8,10-11H2,1H3
• InChIKey: OZHRZDITFQBRHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3-chlorophenyl)methyl]-4-[4-methyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine
• IUPAC Traditional name: 1-[(3-chlorophenyl)methyl]-4-[4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
• Synonyms: 1-(3-chlorobenzyl)-4-[4-methyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.84630597
• LogD (pH = 7.4): 0.91520333
• Log P: 1.5951885
• Molar Refractivity: 115.7272 cm^3
• Polarizability: 38.54979 Å^3
• Polar Surface Area: 64.66 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.33
• LOG S: -2.04
• Polar Surface Area: 64.66 Å^2
• Rotatable Bonds: 5