1-{1-[(2-chlorophenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}-2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidine

• ChemBase ID: 656357
• Molecular Formular: C21H25ClN6O
• Molecular Mass: 412.9158
• Monoisotopic Mass: 412.17783713
• SMILES: c1(C(=O)N2C(CCn3c(ncc3)C)CCCC2)nnn(c1)Cc1c(Cl)cccc1
• Canonical SMILES: O=C(N1CCCCC1CCn1ccnc1C)c1nnn(c1)Cc1ccccc1Cl
• InChI: InChI=1S/C21H25ClN6O/c1-16-23-10-13-26(16)12-9-18-7-4-5-11-28(18)21(29)20-15-27(25-24-20)14-17-6-2-3-8-19(17)22/h2-3,6,8,10,13,15,18H,4-5,7,9,11-12,14H2,1H3
• InChIKey: SVWSPRCQGXZVBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.0198052
• LogD (pH = 7.4): 2.787731
• Log P: 3.0326753
• Molar Refractivity: 124.2944 cm^3
• Polarizability: 42.687325 Å^3
• Polar Surface Area: 68.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.54
• LOG S: -5.08
• Polar Surface Area: 68.84 Å^2
• Rotatable Bonds: 6