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

• ChemBase ID: 460593
• Molecular Formular: C18H21ClN6
• Molecular Mass: 356.85254
• Monoisotopic Mass: 356.15162238
• SMILES: c1(nnn(c1)C1CCN(Cc2n(ccn2)C)CC1)c1c(Cl)cccc1
• Canonical SMILES: Clc1ccccc1c1nnn(c1)C1CCN(CC1)Cc1nccn1C
• InChI: InChI=1S/C18H21ClN6/c1-23-11-8-20-18(23)13-24-9-6-14(7-10-24)25-12-17(21-22-25)15-4-2-3-5-16(15)19/h2-5,8,11-12,14H,6-7,9-10,13H2,1H3
• InChIKey: MEFGVJFWGNFSSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.9593658
• LogD (pH = 7.4): 2.3626542
• Log P: 2.587002
• Molar Refractivity: 110.1296 cm^3
• Polarizability: 39.02371 Å^3
• Polar Surface Area: 51.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.76
• LOG S: -2.3
• Polar Surface Area: 51.77 Å^2
• Rotatable Bonds: 4