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

• ChemBase ID: 659264
• Molecular Formular: C18H23ClN4O2
• Molecular Mass: 362.85382
• Monoisotopic Mass: 362.15095368
• SMILES: c1(C(=O)N2C(CCOC)CCCC2)nnn(c1)Cc1c(Cl)cccc1
• Canonical SMILES: COCCC1CCCCN1C(=O)c1nnn(c1)Cc1ccccc1Cl
• InChI: InChI=1S/C18H23ClN4O2/c1-25-11-9-15-7-4-5-10-23(15)18(24)17-13-22(21-20-17)12-14-6-2-3-8-16(14)19/h2-3,6,8,13,15H,4-5,7,9-12H2,1H3
• InChIKey: KXMQPWSHPLDXQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.9557078
• LogD (pH = 7.4): 2.955708
• Log P: 2.955708
• Molar Refractivity: 108.9567 cm^3
• Polarizability: 37.06098 Å^3
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.4
• LOG S: -3.7
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 5